material

Ge

ID:

mp-998883

DOI:

10.17188/1268516


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
Non-magnetic
Formation Energy / Atom
0.346 eV

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

Energy Above Hull / Atom
0.346 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
6.18 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
Im3m [229]
Hall
-I 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]
LiNbO3 (mp-3731) <1 0 1> <1 0 0> -0.639 310.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> -0.484 103.6
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.320 287.6
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.318 57.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.318 57.5
BN (mp-984) <0 0 1> <1 0 0> -0.316 115.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> -0.315 287.6
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.283 172.6
Ni (mp-23) <1 1 1> <1 0 0> -0.275 172.6
Mg (mp-153) <1 1 1> <1 1 0> -0.250 211.5
NaCl (mp-22862) <1 1 1> <1 0 0> -0.249 276.1
Te2Mo (mp-602) <1 1 0> <1 0 0> -0.220 287.6
Mg (mp-153) <1 0 0> <1 0 0> -0.219 184.1
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.208 244.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> -0.199 103.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.195 184.1
AlN (mp-661) <1 0 1> <1 0 0> -0.179 161.1
CdS (mp-672) <1 1 0> <1 0 0> -0.160 253.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> -0.156 195.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> -0.149 241.6
TiO2 (mp-390) <1 0 1> <1 1 0> -0.143 195.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.112 172.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> -0.105 287.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -0.102 287.6
CaCO3 (mp-3953) <1 0 0> <1 0 0> -0.098 172.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.092 46.0
WSe2 (mp-1821) <1 0 1> <1 0 0> -0.070 103.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> -0.069 253.1
ZnO (mp-2133) <1 0 1> <1 1 0> -0.069 260.3
Si (mp-149) <1 1 1> <1 1 0> -0.064 260.3
CeO2 (mp-20194) <1 1 1> <1 1 0> -0.064 260.3
TeO2 (mp-2125) <1 0 1> <1 0 0> -0.062 230.1
C (mp-48) <1 0 0> <1 0 0> -0.061 57.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.054 287.6
Te2Mo (mp-602) <1 0 1> <1 0 0> -0.052 333.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.048 287.6
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.040 92.0
ZnO (mp-2133) <1 0 0> <1 1 0> -0.039 211.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.034 172.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.032 146.4
Ge (mp-32) <1 0 0> <1 1 1> -0.025 99.6
CdS (mp-672) <1 1 1> <1 1 1> -0.024 259.1
Au (mp-81) <1 1 1> <1 0 0> -0.021 241.6
GaAs (mp-2534) <1 0 0> <1 1 1> -0.019 99.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.019 287.6
SiC (mp-7631) <1 0 1> <1 0 0> -0.017 333.7
LiF (mp-1138) <1 0 0> <1 1 1> -0.016 99.6
SiC (mp-11714) <1 0 1> <1 0 0> -0.015 161.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> -0.012 199.3
Te2W (mp-22693) <0 0 1> <1 0 0> -0.012 310.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 82 82 0 0 0
82 11 82 0 0 0
82 82 11 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
-7.5 6.6 6.6 0 0 0
6.6 -7.5 6.6 0 0 0
6.6 6.6 -7.5 0 0 0
0 0 0 73.9 0 0
0 0 0 0 73.9 0
0 0 0 0 0 73.9
Shear Modulus GV
-6 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
-5.99
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ge_d
Final Energy/Atom
-4.2763 eV
Corrected Energy
-4.2763 eV
-4.2763 eV = -4.2763 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)