material

Mg2Ge

ID:

mp-408

DOI:

10.17188/1207830


Tags: Germanium magnesium (1/2) Dimagnesium germanide Magnesium germanium (2/1) Magnesium germanide (2/1)

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
Unknown
Formation Energy / Atom
-0.277 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
3.04 g/cm3

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

Decomposes To
Stable
Band Gap
0.169 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 165.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 165.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 175.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.010 286.0
Ge (mp-32) <1 0 0> <1 0 0> 0.013 165.1
C (mp-66) <1 1 1> <1 1 1> 0.015 286.0
C (mp-66) <1 0 0> <1 0 0> 0.015 165.1
BN (mp-984) <0 0 1> <1 1 1> 0.017 71.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.018 175.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 116.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.027 175.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.030 286.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.035 71.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.038 71.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.039 58.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.039 41.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.041 247.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.042 82.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.053 330.3
GaN (mp-804) <0 0 1> <1 0 0> 0.060 289.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.065 165.1
Al (mp-134) <1 0 0> <1 0 0> 0.066 82.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.068 206.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.070 233.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.071 165.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.072 330.3
Ni (mp-23) <1 0 0> <1 0 0> 0.080 206.4
Cu (mp-30) <1 0 0> <1 0 0> 0.083 206.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.091 175.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.092 71.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.098 233.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.099 330.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.103 143.0
Ni (mp-23) <1 1 0> <1 0 0> 0.106 330.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.116 82.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.116 286.0
Au (mp-81) <1 1 1> <1 1 1> 0.121 214.5
Mg (mp-153) <0 0 1> <1 1 0> 0.126 175.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.132 214.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.133 175.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.143 330.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.143 330.3
CdS (mp-672) <1 1 1> <1 0 0> 0.143 206.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.144 330.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.144 175.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.144 175.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.163 165.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.190 214.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.191 175.2
Ag (mp-124) <1 1 1> <1 1 1> 0.206 214.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 21 21 0 0 0
21 107 21 0 0 0
21 21 107 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.9 -1.6 -1.6 0 0 0
-1.6 9.9 -1.6 0 0 0
-1.6 -1.6 9.9 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 24.3
Shear Modulus GV
42 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ge_d
Final Energy/Atom
-2.8806 eV
Corrected Energy
-8.6417 eV
-8.6417 eV = -8.6417 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181762
  • 81735
  • 165768
  • 150954
  • 53679
  • 636946
  • 52283
  • 151389

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)