Final Magnetic Moment0.005 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 / Atom-0.052 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. |
Density7.29 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] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 25.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.000 | 132.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 186.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.001 | 62.3 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.001 | 76.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.002 | 132.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.002 | 186.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.002 | 117.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.003 | 166.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.003 | 62.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.004 | 76.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.005 | 25.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.015 | 132.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.017 | 186.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.021 | 220.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.025 | 76.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.028 | 279.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.033 | 308.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.037 | 73.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.039 | 62.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.039 | 76.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.041 | 166.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.044 | 127.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.047 | 337.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.048 | 124.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.050 | 132.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.054 | 166.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.054 | 186.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.056 | 228.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.057 | 166.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.058 | 305.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.060 | 83.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.060 | 132.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.063 | 220.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.066 | 186.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.070 | 220.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.074 | 293.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.086 | 132.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.090 | 166.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.091 | 305.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.092 | 73.4 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.093 | 178.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.094 | 186.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.096 | 332.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.098 | 332.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.099 | 14.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.107 | 279.0 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.108 | 311.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.111 | 249.6 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.116 | 269.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 84 | 84 | 0 | 0 | 0 |
84 | 169 | 84 | 0 | 0 | 0 |
84 | 84 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -3 | -3 | 0 | 0 | 0 |
-3 | 8.9 | -3 | 0 | 0 | 0 |
-3 | -3 | 8.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV69 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR113 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.26 |
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 |
Pu3Pb (mp-20262) | 0.0000 | 0.000 | 2 |
Ce3Sn (mp-20735) | 0.0000 | 0.000 | 2 |
LaIn3 (mp-20729) | 0.0000 | 0.000 | 2 |
Nb3Cr (mp-999446) | 0.0000 | 0.399 | 2 |
HoAl3 (mp-1877) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 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 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Zn |
Final Energy/Atom-3.2677 eV |
Corrected Energy-13.0707 eV
-13.0707 eV = -13.0707 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)