material

Ge

ID:

mp-12093

DOI:

10.17188/1188568

Warnings: [?]
  1. Volume change > 20.0%

Tags: Germanium - A1 Germanium

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
Unknown
Formation Energy / Atom
0.335 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.335 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
6.14 g/cm3

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

Decomposes To
Ge
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Te2W (mp-22693) <0 1 1> <1 0 0> -0.065 293.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> -0.061 110.1
BN (mp-984) <1 0 1> <1 0 0> -0.056 220.2
InAs (mp-20305) <1 1 1> <1 0 0> -0.048 330.3
CdS (mp-672) <0 0 1> <1 0 0> -0.048 91.8
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.046 330.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.043 110.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.042 91.8
Mg (mp-153) <0 0 1> <1 0 0> -0.040 183.5
InP (mp-20351) <1 1 1> <1 0 0> -0.039 183.5
C (mp-66) <1 1 1> <1 0 0> -0.038 110.1
BN (mp-984) <0 0 1> <1 0 0> -0.034 55.1
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.023 110.1
Al (mp-134) <1 0 0> <1 0 0> 0.000 146.8
Al (mp-134) <1 1 0> <1 1 0> 0.000 207.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.2
GaN (mp-804) <1 1 0> <1 1 0> 0.001 233.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 165.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 222.5
C (mp-48) <1 1 1> <1 0 0> 0.002 201.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 146.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.006 181.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.006 207.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.007 207.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.007 77.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.009 77.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.009 233.6
Ge (mp-32) <1 0 0> <1 0 0> 0.011 165.2
C (mp-66) <1 0 0> <1 0 0> 0.013 165.2
Ni (mp-23) <1 1 0> <1 1 0> 0.015 51.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.017 275.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.018 348.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.019 207.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.021 222.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.025 73.4
BN (mp-984) <1 1 1> <1 0 0> 0.025 201.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.026 285.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.028 103.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.028 127.1
C (mp-48) <1 1 0> <1 0 0> 0.029 165.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.032 348.7
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.034 222.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.034 222.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.035 165.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.036 95.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.039 233.6
C (mp-48) <1 0 1> <1 0 0> 0.042 220.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.042 311.4
Mg (mp-153) <1 1 0> <1 1 0> 0.044 233.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.045 293.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 69 69 0 0 0
69 58 69 0 0 0
69 69 58 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
-58.3 31.7 31.7 0 0 0
31.7 -58.3 31.7 0 0 0
31.7 31.7 -58.3 0 0 0
0 0 0 46.2 0 0
0 0 0 0 46.2 0
0 0 0 0 0 46.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
-6 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
-7.38
Poisson's Ratio
0.55

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ge_d
Final Energy/Atom
-4.2881 eV
Corrected Energy
-4.2881 eV
-4.2881 eV = -4.2881 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181070
  • 636526

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)