Final Magnetic Moment0.023 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 eVThe 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. |
Density8.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn11Ge8 + CoGe2 + MnCo2Ge |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.000 | 101.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 58.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.002 | 58.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.013 | 189.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.023 | 182.2 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.032 | 182.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.034 | 188.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.037 | 204.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.037 | 109.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.038 | 189.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.042 | 275.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.046 | 304.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.052 | 189.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.053 | 84.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.055 | 58.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.056 | 304.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.066 | 273.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.070 | 274.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.070 | 43.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.071 | 273.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.080 | 101.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.082 | 332.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.083 | 84.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.100 | 210.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.109 | 210.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.110 | 153.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.115 | 217.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.130 | 217.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.131 | 217.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.133 | 58.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.137 | 116.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.141 | 217.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.143 | 231.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.145 | 101.5 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.145 | 153.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.150 | 217.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.150 | 218.7 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.152 | 332.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 0.165 | 117.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.173 | 210.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.177 | 231.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.178 | 145.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.179 | 231.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.179 | 196.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.184 | 217.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.186 | 116.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.187 | 109.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.194 | 260.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.198 | 58.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.208 | 231.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
299 | 158 | 78 | 0 | 0 | 0 |
158 | 299 | 78 | 0 | 0 | 0 |
78 | 78 | 252 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -2.3 | -0.8 | 0 | 0 | 0 |
-2.3 | 4.8 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 24.9 | 0 | 0 |
0 | 0 | 0 | 0 | 24.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV66 GPa |
Bulk Modulus KV164 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0743 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0862 | 0.161 | 3 |
CoNiSb (mp-1025009) | 0.0633 | 0.216 | 3 |
TiGaPt (mp-22662) | 0.0493 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0165 | 0.422 | 3 |
La2In (mp-20760) | 0.0275 | 0.010 | 2 |
ThRh2 (mp-568337) | 0.0165 | 0.000 | 2 |
Fe2Ge (mp-568258) | 0.0265 | 0.351 | 2 |
Sc2Al (mp-1077771) | 0.0147 | 0.000 | 2 |
Sc2Al (mp-11220) | 0.0028 | 0.000 | 2 |
Ti (mp-72) | 0.1270 | 0.000 | 1 |
Li (mp-1063005) | 0.4352 | 0.019 | 1 |
Hf (mp-1009460) | 0.1377 | 0.045 | 1 |
Hg (mp-10861) | 0.4097 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Co Ge_d |
Final Energy/Atom-6.9232 eV |
Corrected Energy-41.5394 eV
Uncorrected energy = -41.5394 eV
Corrected energy = -41.5394 eV
|
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)