material

Mg2Ge

ID:

mp-250

DOI:

10.17188/1200400

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

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
0.198 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

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
CsBi2 (mp-23163) 0.0000 0.000 2
CaPd2 (mp-833) 0.0000 0.000 2
HfNi2 (mp-30708) 0.0000 0.047 2
ThAl2 (mp-16720) 0.0000 0.041 2
SmPt2 (mp-1127) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 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: 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
  • 636942
  • 108514
  • 636941
Submitted by
User remarks:
  • High pressure experimental phase
  • Germanium magnesium (1/2)

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)