material

Mn3GeC

ID:

mp-20180

DOI:

10.17188/1195320


Tags: Manganese germanium carbide (3/1/1) - HT

Material Details

Final Magnetic Moment
2.923 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
-0.052 eV

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

Energy Above Hull / Atom
0.038 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
7.59 g/cm3

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

Decomposes To
Mn3Ge + C
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
Pm3m [221]
Hall
-P 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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 129.5
C (mp-66) <1 1 0> <1 1 0> 0.001 162.8
C (mp-66) <1 0 0> <1 0 0> 0.001 115.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 81.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 74.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 61.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 24.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.003 162.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 71.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 24.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.009 162.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 183.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 129.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.017 162.8
SiC (mp-7631) <1 1 1> <1 0 0> 0.020 244.6
C (mp-48) <0 0 1> <1 1 1> 0.021 99.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.028 284.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.033 162.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.035 230.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.041 162.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.043 223.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.046 14.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.054 71.9
Al (mp-134) <1 1 0> <1 1 0> 0.056 183.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.057 115.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.060 162.8
Al (mp-134) <1 0 0> <1 0 0> 0.061 129.5
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.061 284.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.070 100.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.076 259.0
GaSe (mp-1943) <1 0 1> <1 0 0> 0.085 273.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.086 129.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.093 201.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.094 215.8
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.098 174.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.104 162.8
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.108 305.2
Au (mp-81) <1 1 0> <1 1 0> 0.108 223.8
Ge (mp-32) <1 1 1> <1 1 1> 0.110 174.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.111 158.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.111 158.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.115 284.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.116 129.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.122 142.4
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.125 142.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.138 183.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.144 162.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
474 125 125 0 0 0
125 474 125 0 0 0
125 125 474 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 10.7
Shear Modulus GV
126 GPa
Bulk Modulus KV
242 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
242 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
242 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Mn_pv Ge_d
Final Energy/Atom
-8.3169 eV
Corrected Energy
-41.5843 eV
-41.5843 eV = -41.5843 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44351

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)