Final Magnetic Moment5.117 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.351 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Ge + Ge |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 218.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 76.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 189.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 208.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 148.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 167.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 204.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 217.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 87.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 98.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 251.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 204.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 189.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 169.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 55.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 204.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 170.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 208.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 227.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 218.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 185.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 322.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 273.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 240.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 217.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 132.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 169.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 208.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 74.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 165.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
175 | 95 | 55 | 0 | 0 | 0 |
95 | 175 | 55 | 0 | 0 | 0 |
55 | 55 | 200 | 0 | 0 | 0 |
0 | 0 | 0 | -36 | 0 | 0 |
0 | 0 | 0 | 0 | -36 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -4.2 | -1.2 | 0 | 0 | 0 |
-4.2 | 8.4 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | -27.9 | 0 | 0 |
0 | 0 | 0 | 0 | -27.9 | 0 |
0 | 0 | 0 | 0 | 0 | 25.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR636 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH326 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy-4.87 |
Poisson's Ratio-0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoNiSb (mp-1025009) | 0.0369 | 0.216 | 3 |
TiGaPt (mp-22662) | 0.0757 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0429 | 0.422 | 3 |
MnCoSi (mp-10365) | 0.0748 | 0.404 | 3 |
MnCoGe (mp-20565) | 0.0265 | 0.245 | 3 |
La2In (mp-20760) | 0.0016 | 0.010 | 2 |
ThRh2 (mp-568337) | 0.0429 | 0.000 | 2 |
ZrTi2 (mp-1008568) | 0.0489 | 0.032 | 2 |
Sc2Al (mp-1077771) | 0.0123 | 0.000 | 2 |
Sc2Al (mp-11220) | 0.0237 | 0.000 | 2 |
Ti (mp-72) | 0.1535 | 0.000 | 1 |
Li (mp-1063005) | 0.4616 | 0.019 | 1 |
Hf (mp-1009460) | 0.1642 | 0.045 | 1 |
Hg (mp-10861) | 0.4360 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ge_d |
Final Energy/Atom-6.9286 eV |
Corrected Energy-20.7857 eV
-20.7857 eV = -20.7857 eV (uncorrected energy)
|
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)