material

Ge

ID:

mp-12093

DOI:

10.17188/1188568

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
NM
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

Electronic Structure

Topological data for ICSD ID 636526 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
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)
-58.2 31.7 31.7 0 0 0
31.7 -58.2 31.7 0 0 0
31.7 31.7 -58.2 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.185 3
GaFeNi2 (mp-1065359) 0.0412 0.067 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.057 4
CrFeCoNi (mp-1096923) 0.4019 0.129 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.222 2
Si (mp-27) 0.0000 0.537 1
Tc (mp-8638) 0.0000 0.069 1
Mo (mp-8637) 0.0000 0.428 1
Pu (mp-114) 0.0000 0.353 1
Ne (mp-111) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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
-4.2881 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
  • 636526
  • 181070
Submitted by
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)