Final Magnetic Moment2.850 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 / Atom-0.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.000 | 25.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.001 | 62.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.001 | 76.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 131.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 186.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.002 | 62.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.003 | 76.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.005 | 25.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.007 | 131.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.008 | 186.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.009 | 73.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.012 | 76.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.012 | 219.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.012 | 117.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.014 | 126.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.014 | 165.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.017 | 124.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.019 | 165.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.022 | 219.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.025 | 204.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.031 | 131.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.031 | 278.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.034 | 131.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.035 | 186.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.036 | 165.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.037 | 73.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.038 | 186.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.038 | 336.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.041 | 14.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.044 | 304.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.045 | 307.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.046 | 76.0 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.053 | 310.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.054 | 331.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.054 | 165.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.057 | 331.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.058 | 62.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.060 | 58.5 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.062 | 310.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.064 | 165.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.068 | 131.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.069 | 101.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.070 | 131.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.071 | 82.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.071 | 292.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.071 | 186.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.073 | 82.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.076 | 165.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.077 | 186.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.079 | 186.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 76 | 76 | 0 | 0 | 0 |
76 | 112 | 76 | 0 | 0 | 0 |
76 | 76 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20 | -8.1 | -8.1 | 0 | 0 | 0 |
-8.1 | 20 | -8.1 | 0 | 0 | 0 |
-8.1 | -8.1 | 20 | 0 | 0 | 0 |
0 | 0 | 0 | 14.8 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0 |
0 | 0 | 0 | 0 | 0 | 14.8 |
Shear Modulus GV48 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy2.48 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
LaPd3 (mp-674) | 0.0000 | 0.000 | 2 |
ZrPt3 (mp-30858) | 0.0000 | 0.017 | 2 |
VC3 (mp-1067129) | 0.0000 | 2.503 | 2 |
PrPd3 (mp-1571) | 0.0000 | 0.000 | 2 |
ScPt3 (mp-481) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Zn |
Final Energy/Atom-3.2647 eV |
Corrected Energy-13.0588 eV
-13.0588 eV = -13.0588 eV (uncorrected energy)
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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)