mp-1156: GaSb (cubic, F-43m, 216)

material

GaSb

ID:

mp-1156

DOI:

10.17188/1188064

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Equations of State
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Gallium antimonide Gallium antimonide (1/1)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -0.157 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 5.29 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.365 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin F43m [216]
Hall F 4 2 3
Point Group 43m
Crystal System cubic

Electronic Structure

Topological data for ICSD ID 44328 from Topological Materials Database

Topological Classification

SM*

Subclassification

ESFD^†

Crossing Type

Point

* Semimetal

^† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
MoSe₂ (mp-1634)	<0 0 1>	<1 1 1>	0.001	67.0
WSe₂ (mp-1821)	<0 0 1>	<1 1 1>	0.002	67.0
CsI (mp-614603)	<1 0 0>	<1 0 0>	0.002	309.4
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.002	154.7
CdSe (mp-2691)	<1 0 0>	<1 0 0>	0.002	38.7
CdSe (mp-2691)	<1 1 0>	<1 1 0>	0.002	54.7
CdSe (mp-2691)	<1 1 1>	<1 1 1>	0.002	67.0
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.003	38.7
PbSe (mp-2201)	<1 1 0>	<1 1 0>	0.003	54.7
PbSe (mp-2201)	<1 1 1>	<1 1 1>	0.003	67.0
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.010	309.4
GaSe (mp-1943)	<0 0 1>	<1 1 1>	0.013	201.0
Ga₂O₃ (mp-886)	<1 1 0>	<1 1 0>	0.019	218.8
LiF (mp-1138)	<1 1 1>	<1 1 1>	0.019	201.0
BN (mp-984)	<0 0 1>	<1 1 1>	0.022	201.0
SrTiO₃ (mp-4651)	<1 1 0>	<1 0 0>	0.023	309.4
AlN (mp-661)	<0 0 1>	<1 0 0>	0.024	270.7
Ag (mp-124)	<1 0 0>	<1 0 0>	0.024	154.7
TiO₂ (mp-2657)	<0 0 1>	<1 0 0>	0.024	193.4
Ag (mp-124)	<1 1 0>	<1 1 0>	0.026	218.8
Ag (mp-124)	<1 1 1>	<1 1 1>	0.026	268.0
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.027	116.0
SiC (mp-8062)	<1 0 0>	<1 0 0>	0.032	38.7
MgF₂ (mp-1249)	<1 1 0>	<1 1 0>	0.033	164.1
SiC (mp-7631)	<1 1 0>	<1 1 0>	0.034	164.1
WS₂ (mp-224)	<0 0 1>	<1 0 0>	0.035	309.4
MoS₂ (mp-1434)	<0 0 1>	<1 0 0>	0.035	309.4
SiC (mp-8062)	<1 1 0>	<1 1 0>	0.035	54.7
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.040	348.1
CdS (mp-672)	<0 0 1>	<1 1 1>	0.041	201.0
C (mp-66)	<1 1 0>	<1 1 0>	0.041	54.7
C (mp-66)	<1 1 1>	<1 1 1>	0.042	67.0
Cu (mp-30)	<1 0 0>	<1 1 0>	0.045	273.5
CdTe (mp-406)	<1 0 0>	<1 0 0>	0.048	348.1
CaCO₃ (mp-3953)	<0 0 1>	<1 1 1>	0.053	67.0
Mg (mp-153)	<0 0 1>	<1 0 0>	0.055	309.4
ZnTe (mp-2176)	<1 0 0>	<1 0 0>	0.059	38.7
InSb (mp-20012)	<1 0 0>	<1 0 0>	0.061	348.1
ZnTe (mp-2176)	<1 1 0>	<1 1 0>	0.063	54.7
ZnTe (mp-2176)	<1 1 1>	<1 1 1>	0.064	67.0
InAs (mp-20305)	<1 0 0>	<1 0 0>	0.071	38.7
NdGaO₃ (mp-3196)	<1 1 0>	<1 0 0>	0.071	309.4
Au (mp-81)	<1 0 0>	<1 0 0>	0.073	154.7
InAs (mp-20305)	<1 1 0>	<1 1 0>	0.076	54.7
InAs (mp-20305)	<1 1 1>	<1 1 1>	0.078	67.0
Au (mp-81)	<1 1 0>	<1 1 0>	0.078	218.8
Au (mp-81)	<1 1 1>	<1 1 1>	0.080	268.0
SiC (mp-7631)	<1 0 1>	<1 0 0>	0.084	193.4
C (mp-48)	<0 0 1>	<1 1 0>	0.108	273.5
ZnO (mp-2133)	<1 0 0>	<1 0 0>	0.108	193.4

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
74	30	30	0	0	0
30	74	30	0	0	0
30	30	74	0	0	0
0	0	0	37	0	0
0	0	0	0	37	0
0	0	0	0	0	37

Compliance Tensor Sij (10^-12Pa^-1)
17.8	-5.2	-5.2	0	0	0
-5.2	17.8	-5.2	0	0	0
-5.2	-5.2	17.8	0	0	0
0	0	0	27	0	0
0	0	0	0	27	0
0	0	0	0	0	27

Shear Modulus G_V 31 GPa	Bulk Modulus K_V 45 GPa
Shear Modulus G_R 29 GPa	Bulk Modulus K_R 45 GPa
Shear Modulus G_VRH 30 GPa	Bulk Modulus K_VRH 45 GPa
Elastic Anisotropy 0.34	Poisson's Ratio 0.23

Piezoelectricity

Reference for tensor and properties: Methodology


-0.16330	0.00000	0.00000
0.00000	-0.16330	0.00000
0.00000	0.00000	-0.16330

Piezoelectric Modulus ‖e_ij‖_max

0.16330 C/m²

Crystallographic Direction v_max
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
24.08	0.00	0.00
0.00	24.08	0.00
0.00	0.00	24.08

Dielectric Tensor ε_ij (total)
25.51	0.00	0.00
0.00	25.51	0.00
0.00	0.00	25.51

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

24.08

Polycrystalline dielectric constant ε_poly
(total)

25.51

Refractive Index n

4.91

Potentially ferroelectric?

Unknown

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-3.741	30.067	2.482	7.235
pack_evans_james	-3.741	30.069	0.275	3.748
vinet	-3.742	30.044	2.535	5.752
tait	-3.742	30.045	0.278	5.903
birch_euler	-3.742	30.061	0.312	0.769
pourier_tarantola	-3.743	30.034	0.048	2.809
birch_lagrange	-3.748	30.056	0.181	6.372
murnaghan	-3.740	30.104	0.268	3.596

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Zn₃CrS₄ (mp-1080726)	0.0175	0.324	3
Zn₃CrSe₄ (mp-1095028)	0.0124	0.123	3
Zn₃CrTe₄ (mp-1087545)	0.0105	0.115	3
CdSnSb₂ (mp-10063)	0.0250	0.000	3
GaCuS₂ (mp-5238)	0.0192	0.000	3
FeCu₂GeS₄ (mp-917359)	0.0383	0.185	4
CoCu₂GeS₄ (mp-6498)	0.0382	0.055	4
CoCu₂GeS₄ (mp-560428)	0.0476	0.055	4
FeCu₂GeS₄ (mp-22053)	0.0260	0.185	4
FeCu₂GeSe₄ (mp-1087471)	0.0871	0.035	4
TiB (mp-10143)	0.0000	1.553	2
SiP (mp-8097)	0.0000	0.366	2
AgO (mp-8222)	0.0000	0.307	2
MgS (mp-13032)	0.0000	0.016	2
CuBr (mp-22913)	0.0000	0.000	2
Si (mp-149)	0.0000	0.000	1
Sn (mp-117)	0.0000	0.000	1
C (mp-66)	0.0000	0.136	1
Ge (mp-32)	0.0000	0.000	1
Se (mp-12771)	0.0000	0.514	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10854-009-9927-y

Silicon dioxide (SiO2) passivation was investigated by two groups [53, 56], but the resulting reduction in surface leakage was not very good. Silicon dioxide and sodium sulfide was used to passivate t [...]

10.1016/0038-1101(65)90096-1

Several variables, considered to be of importance in the process of crystal growing, were tested statistically using a four factor two level (24) factorial design. The experimental and analytical tech [...]

Explore more synthesis descriptions for materials of composition GaSb.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ga_d Sb	Final Energy/Atom -3.7351 eV
Corrected Energy -7.6622 eV How do we arrive at this value? Uncorrected energy = -7.4702 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -7.6622 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

635312
44979
635319
53965
190414
635308
635318
635313
635311
44328
635307
41675
635317
44843
53605

Submitted by

Materials Project

User remarks:

Gallium antimonide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

GaSb

ID:

mp-1156

DOI:

10.17188/1188064

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Crossing Type

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Equations of State

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (Sb)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)