material

Mg2Ge

ID:

mp-250

DOI:

10.17188/1200400

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

Tags: Germanium magnesium (1/2)

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
0.190 eV

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

Energy Above Hull / Atom
0.468 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
3.08 g/cm3

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

Decomposes To
Mg2Ge
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
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 324.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 112.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 64.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 91.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 64.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 91.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 112.4
C (mp-48) <1 0 1> <1 0 0> 0.003 259.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 183.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.007 129.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 324.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.009 324.3
Al (mp-134) <1 0 0> <1 0 0> 0.010 64.9
Al (mp-134) <1 1 0> <1 1 0> 0.011 91.7
Al (mp-134) <1 1 1> <1 1 1> 0.012 112.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.014 259.5
Cu (mp-30) <1 0 0> <1 0 0> 0.019 64.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.022 91.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.023 324.3
AlN (mp-661) <1 0 1> <1 0 0> 0.026 194.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.034 64.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.036 129.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.037 183.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.039 91.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.041 129.7
CdS (mp-672) <1 1 1> <1 0 0> 0.044 259.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.045 64.9
Ni (mp-23) <1 1 0> <1 1 0> 0.045 275.2
BN (mp-984) <1 0 0> <1 0 0> 0.046 194.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.053 259.5
Ni (mp-23) <1 0 0> <1 0 0> 0.053 324.3
BN (mp-984) <1 0 1> <1 1 0> 0.057 183.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.062 259.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.065 194.6
C (mp-66) <1 0 0> <1 0 0> 0.067 64.9
InP (mp-20351) <1 0 0> <1 0 0> 0.069 324.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.070 129.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.074 275.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.078 129.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.079 324.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.079 324.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.080 324.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.081 64.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.085 183.5
Au (mp-81) <1 1 0> <1 1 0> 0.088 275.2
Mg (mp-153) <1 1 0> <1 0 0> 0.089 259.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.090 91.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.093 91.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.098 324.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.099 183.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 38 38 0 0 0
38 48 38 0 0 0
38 38 48 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
69.9 -30.9 -30.9 0 0 0
-30.9 69.9 -30.9 0 0 0
-30.9 -30.9 69.9 0 0 0
0 0 0 41.4 0 0
0 0 0 0 41.4 0
0 0 0 0 0 41.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
3.69
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ge_d
Final Energy/Atom
-2.4129 eV
Corrected Energy
-14.4776 eV
-14.4776 eV = -14.4776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108514
  • 636941
  • 636942

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)