material

Mg3Ge

ID:

mp-642855

DOI:

10.17188/1280218


Tags: High pressure experimental phase Magnesium germanide (2/1.1)

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
Non-magnetic
Formation Energy / Atom
-0.070 eV

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

Energy Above Hull / Atom
0.132 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
2.72 g/cm3

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

Decomposes To
Mg2Ge + Mg
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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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]
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.179 293.0
TiO2 (mp-390) <1 0 0> <0 0 1> -0.094 293.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> -0.093 307.5
TbScO3 (mp-31119) <0 1 0> <1 0 1> -0.078 307.5
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.075 334.9
TeO2 (mp-2125) <1 0 1> <1 0 0> -0.052 236.5
SiC (mp-11714) <1 0 1> <1 1 0> -0.043 256.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.037 266.1
ZrO2 (mp-2858) <0 1 0> <1 1 1> -0.033 330.7
Ni (mp-23) <1 0 0> <0 0 1> -0.029 125.6
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.026 204.8
Ni (mp-23) <1 1 1> <1 0 0> -0.025 236.5
CsI (mp-614603) <1 1 0> <1 1 1> -0.023 264.6
BN (mp-984) <0 0 1> <1 1 0> -0.023 153.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.020 118.3
CdS (mp-672) <1 0 1> <1 1 0> -0.020 256.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> -0.014 334.9
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.013 236.5
GaN (mp-804) <1 0 1> <1 1 0> -0.012 153.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> -0.011 256.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.008 153.6
Cu (mp-30) <1 0 0> <1 0 0> -0.007 295.7
InP (mp-20351) <1 0 0> <1 0 0> -0.003 177.4
C (mp-48) <0 0 1> <1 0 0> -0.003 147.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> -0.003 330.7
InP (mp-20351) <1 1 1> <1 1 0> -0.001 307.3
LiGaO2 (mp-5854) <0 0 1> <1 1 1> -0.001 330.7
Te2W (mp-22693) <0 0 1> <1 0 0> -0.001 88.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 167.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 167.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 125.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.002 256.3
Mg (mp-153) <0 0 1> <0 0 1> 0.003 167.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.004 125.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.004 330.7
Cu (mp-30) <1 1 1> <0 0 1> 0.005 293.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 167.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.008 325.2
CdS (mp-672) <0 0 1> <1 1 0> 0.008 153.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.010 102.4
Ni (mp-23) <1 1 0> <1 0 0> 0.010 207.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.012 266.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 125.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.012 295.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.012 125.6
Cu (mp-30) <1 1 0> <1 1 0> 0.013 204.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.013 207.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.014 207.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 40 43 -0 -0 -0
40 18 43 -0 0 -0
43 43 66 -0 0 -0
-0 -0 -0 17 -0 0
0 0 -0 -0 17 -0
-0 -0 -0 0 0 -11
Compliance Tensor Sij (10-12Pa-1)
298.6 345.2 -422.7 0 0 0
345.2 298.6 -422.7 0 0 0
-422.7 -422.7 570.2 0 0 0
0 0 0 60.4 0 0
0 0 0 0 60.4 0
0 0 0 0 0 -93.2
Shear Modulus GV
3 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
7.14
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdMnGe (mp-613677) 0.7446 0.272 3
Ba2PtAu (mp-675690) 0.7226 0.011 3
Ba2YF7 (mp-753793) 0.7348 0.048 3
NpBr3 (mp-23166) 0.4528 0.025 2
UCl3 (mp-23208) 0.4513 0.000 2
PrBr3 (mp-23221) 0.4326 0.000 2
LaBr3 (mp-23263) 0.4478 0.000 2
AcBr3 (mp-27972) 0.4026 0.000 2
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
-2.4291 eV
Corrected Energy
-58.2975 eV
-58.2975 eV = -58.2975 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 70070
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium germanide (2/1.1)

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)