material

InAs
ID:

mp-20305
DOI:

10.17188/1195431

Tags: Indium arsenide Indium arsenide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

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
-0.229 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
5.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.305 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 24518 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:
  • Cu
  • Ag
  • Mo
  • Fe

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.

Apply Gaussian smoothing:

0 eV
3 eV
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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 38.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 54.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 66.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.002 191.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 66.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.004 343.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 305.7
C (mp-66) <1 1 0> <1 1 0> 0.006 54.0
C (mp-66) <1 1 1> <1 1 1> 0.006 66.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.006 191.1
CdS (mp-672) <0 0 1> <1 1 1> 0.006 198.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 38.2
Al (mp-134) <1 1 1> <1 1 1> 0.008 198.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.008 198.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.008 54.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.010 162.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 152.8
Ni (mp-23) <1 0 0> <1 0 0> 0.021 305.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.029 305.7
AlN (mp-661) <0 0 1> <1 1 1> 0.030 264.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.033 152.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.034 198.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.036 267.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.036 162.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.037 198.5
Mg (mp-153) <0 0 1> <1 0 0> 0.040 305.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.044 267.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.046 66.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.049 267.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.050 191.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.052 38.2
GaN (mp-804) <1 1 0> <1 1 0> 0.053 324.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.053 305.7
C (mp-66) <1 0 0> <1 1 0> 0.053 270.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.056 54.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.058 66.2
Mg (mp-153) <1 1 1> <1 0 0> 0.061 152.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.065 66.2
GaN (mp-804) <1 1 1> <1 0 0> 0.067 152.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.071 343.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.073 305.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.073 305.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.075 38.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.081 54.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.083 66.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.083 191.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.089 270.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.090 270.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.094 264.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.100 152.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
71 38 38 0 0 0
38 71 38 0 0 0
38 38 71 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
22.8 -8 -8 0 0 0
-8 22.8 -8 0 0 0
-8 -8 22.8 0 0 0
0 0 0 29.6 0 0
0 0 0 0 29.6 0
0 0 0 0 0 29.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.19544 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.19544 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.19544
Piezoelectric Modulus ‖eij‖max
0.19544 C/m2
Crystallographic Direction vmax
7.00000
-1.00000
-6.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
17.29 -0.00 -0.00
-0.00 17.29 -0.00
-0.00 -0.00 17.29
Dielectric Tensor εij (total)
20.44 -0.00 -0.00
-0.00 20.44 -0.00
-0.00 -0.00 20.44
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
17.29
Polycrystalline dielectric constant εpoly
(total)
20.44
Refractive Index n
4.16
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.938 29.693 2.684 7.241
pack_evans_james -3.938 29.695 0.297 3.750
vinet -3.939 29.670 2.741 5.754
tait -3.938 29.671 0.301 5.905
birch_euler -3.938 29.687 0.337 0.771
pourier_tarantola -3.940 29.661 0.052 2.810
birch_lagrange -3.945 29.683 0.196 6.371
murnaghan -3.937 29.729 0.290 3.599
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # 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
AgO (mp-8222) 0.0000 0.307 2
HgSe (mp-820) 0.0000 0.000 2
MnSe (mp-2293) 0.0000 0.004 2
CuBr (mp-22913) 0.0000 0.000 2
AgI (mp-22925) 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). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s00339-012-6919-1
Three different structures were investigated. Each structure consists of a buffer layer on which IF GaAs/10ML InAs/IF InSb/10ML GaSb were grown. These structures differed in the number of periods an [...]
10.1016/j.cplett.2012.05.029
The IIIV semiconductors substrates used in this work are p-type 300nm thick InGaAs grown on InP, and bulk InAs or InP wafers. These substrates were first cleaned using a NH4OH (4%) solution for 1mi [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition InAs.

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: In_d As
Final Energy/Atom
-3.9341 eV
Corrected Energy
-7.8681 eV
Uncorrected energy = -7.8681 eV Corrected energy = -7.8681 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 610682
  • 610687
  • 610699
  • 43974
  • 43360
  • 610683
  • 610697
  • 610694
  • 190415
  • 184924
  • 185083
  • 610689
  • 44845
  • 610686
  • 610700
  • 24518
  • 610684
  • 610698
  • 181197
  • 610685
  • 165462
  • 600849
  • 610695
  • 610701
  • 41444
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User remarks:
  • Indium arsenide

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)