mp-32: Ge (cubic, Fd-3m, 227)

material

Ge

ID:

mp-32

DOI:

10.17188/1206032

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Surfaces
Elasticity
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Germanium Germanium - A4

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 0.000 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 5.04 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.000 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 Fd3m [227]
Hall F 4d 2 3 1d
Point Group m3m
Crystal System cubic

Electronic Structure

Topological data for ICSD ID 43422 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.

Apply Gaussian smoothing:

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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]
MgO (mp-1265)	<1 1 0>	<1 1 0>	0.000	281.8
C (mp-66)	<1 0 0>	<1 0 0>	0.000	166.1
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.009	33.2
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.010	47.0
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.010	33.2
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.011	47.0
GaAs (mp-2534)	<1 1 1>	<1 1 1>	0.011	57.5
TeO₂ (mp-2125)	<1 0 1>	<1 0 0>	0.012	232.5
DyScO₃ (mp-31120)	<0 0 1>	<1 1 0>	0.013	93.9
MgAl₂O₄ (mp-3536)	<1 0 0>	<1 0 0>	0.014	66.4
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.015	93.9
AlN (mp-661)	<0 0 1>	<1 1 1>	0.016	230.1
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.021	140.9
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.023	187.9
MoSe₂ (mp-1634)	<1 1 0>	<1 0 0>	0.023	265.7
InSb (mp-20012)	<1 1 1>	<1 1 1>	0.023	230.1
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.026	33.2
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.029	47.0
ZnSe (mp-1190)	<1 1 1>	<1 1 1>	0.029	57.5
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.033	187.9
CdTe (mp-406)	<1 1 1>	<1 1 1>	0.033	230.1
DyScO₃ (mp-31120)	<1 0 1>	<1 0 0>	0.034	166.1
LiF (mp-1138)	<1 1 1>	<1 0 0>	0.046	232.5
SiC (mp-11714)	<0 0 1>	<1 1 1>	0.046	57.5
SiC (mp-7631)	<0 0 1>	<1 1 1>	0.052	57.5
TbScO₃ (mp-31119)	<0 0 1>	<1 1 0>	0.052	93.9
SiO₂ (mp-6930)	<1 0 1>	<1 1 0>	0.054	140.9
BN (mp-984)	<0 0 1>	<1 0 0>	0.063	265.7
TbScO₃ (mp-31119)	<1 0 1>	<1 0 0>	0.066	166.1
SiC (mp-8062)	<1 1 1>	<1 1 1>	0.066	230.1
Ni (mp-23)	<1 1 0>	<1 1 0>	0.079	140.9
WSe₂ (mp-1821)	<0 0 1>	<1 0 0>	0.081	232.5
MoSe₂ (mp-1634)	<0 0 1>	<1 0 0>	0.082	232.5
CeO₂ (mp-20194)	<1 0 0>	<1 0 0>	0.083	265.7
Si (mp-149)	<1 0 0>	<1 0 0>	0.090	265.7
LaAlO₃ (mp-2920)	<1 0 1>	<1 1 1>	0.097	230.1
C (mp-48)	<0 0 1>	<1 1 0>	0.105	281.8
GaN (mp-804)	<0 0 1>	<1 1 1>	0.108	172.6
LiAlO₂ (mp-3427)	<1 0 0>	<1 1 0>	0.109	328.8
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.114	166.1
TiO₂ (mp-2657)	<1 0 0>	<1 1 0>	0.122	328.8
TiO₂ (mp-390)	<1 0 0>	<1 0 0>	0.124	332.1
Cu (mp-30)	<1 0 0>	<1 0 0>	0.126	66.4
LiGaO₂ (mp-5854)	<1 0 1>	<1 0 0>	0.127	132.8
AlN (mp-661)	<1 0 1>	<1 0 0>	0.130	199.3
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.146	265.7
Al (mp-134)	<1 0 0>	<1 0 0>	0.162	33.2
Te₂Mo (mp-602)	<0 0 1>	<1 1 1>	0.166	172.6
CdWO₄ (mp-19387)	<0 1 1>	<1 1 0>	0.169	328.8
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.170	166.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Surfaces

Reference for surface energies and properties:

Periodic Table of Wulff Shapes

Weighted surface energy γ

0.91 J/m² (0.06 eV/Å²)

Weighted work function Φ

4.39 eV

Shape factor η

4.95

Surface energy anisotropy α_γ

0.027

Miller Indices (hkl)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(100) *	0.87, 0.05	4.41	0.26
(322)	0.91, 0.06	4.55	0.37
(320)	0.92, 0.06	4.23	0.30
(321)	0.94, 0.06	4.17	0.07
(210)	0.96, 0.06	4.26	0.00
(211)	0.96, 0.06	4.44	0.00
(110) *	0.97, 0.06	4.51	0.00
(310)	1.00, 0.06	4.05	0.00
(221)	1.02, 0.06	4.58	0.00
(311)	1.05, 0.07	4.06	0.00
(331)	1.05, 0.07	4.41	0.00
(111)	1.11, 0.07	4.52	0.00
(110)	1.27, 0.08	4.68	0.00
(100)	1.40, 0.09	4.84	0.00

* indicates reconstructed surface.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
104	37	37	0	0	0
37	104	37	0	0	0
37	37	104	0	0	0
0	0	0	56	0	0
0	0	0	0	56	0
0	0	0	0	0	56

Compliance Tensor Sij (10^-12Pa^-1)
11.9	-3.1	-3.1	0	0	0
-3.1	11.9	-3.1	0	0	0
-3.1	-3.1	11.9	0	0	0
0	0	0	18	0	0
0	0	0	0	18	0
0	0	0	0	0	18

Shear Modulus G_V 47 GPa	Bulk Modulus K_V 59 GPa
Shear Modulus G_R 44 GPa	Bulk Modulus K_R 59 GPa
Shear Modulus G_VRH 45 GPa	Bulk Modulus K_VRH 59 GPa
Elastic Anisotropy 0.32	Poisson's Ratio 0.19

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-4.622	23.929	3.274	7.216
pack_evans_james	-4.622	23.931	0.362	3.741
vinet	-4.623	23.910	3.343	5.745
tait	-4.623	23.911	0.367	5.898
birch_euler	-4.623	23.924	0.411	0.762
pourier_tarantola	-4.624	23.902	0.064	2.807
birch_lagrange	-4.630	23.918	0.239	6.381
murnaghan	-4.621	23.959	0.353	3.587

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
GdO (mp-7870)	0.0000	0.211	2
CdSe (mp-2691)	0.0000	0.000	2
PtN (mp-13174)	0.0000	0.945	2
MnS (mp-1783)	0.0000	0.081	2
BeO (mp-1778)	0.0000	0.007	2
O₂ (mp-1057818)	0.0000	1.882	1
Si (mp-149)	0.0000	0.000	1
Sn (mp-117)	0.0000	0.000	1
C (mp-66)	0.0000	0.136	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].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ge_d	Final Energy/Atom -4.6175 eV
Corrected Energy -9.2350 eV How do we arrive at this value? Uncorrected energy = -9.2350 eV Corrected energy = -9.2350 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

76267
636535
76146
636527
44610
53788
53642
181071
184252
41980
44841
636528
43422
54237
426941

Submitted by

Materials Project

User remarks:

Germanium

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

Ge

ID:

mp-32

DOI:

10.17188/1206032

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

Surfaces

Weighted surface energy γ

Weighted work function Φ

Shape factor η

Surface energy anisotropy αγ

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

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Surface energy anisotropy α_γ

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