Final Magnetic Moment0.003 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-1.040 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. |
Density16.24 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] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 209.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.004 | 144.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.004 | 204.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.006 | 167.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.009 | 64.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.014 | 144.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.015 | 16.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.015 | 204.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.024 | 181.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.025 | 295.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.037 | 204.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.039 | 181.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.046 | 64.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.049 | 144.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.052 | 204.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.061 | 90.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.065 | 32.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.068 | 45.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.107 | 27.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.115 | 83.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.116 | 194.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.120 | 321.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.129 | 16.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.130 | 194.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.132 | 111.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.135 | 22.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.137 | 27.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.144 | 111.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.153 | 64.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.155 | 68.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.159 | 250.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.163 | 209.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.183 | 241.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.214 | 128.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.220 | 113.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.227 | 272.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.227 | 96.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.239 | 337.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.240 | 250.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.245 | 16.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.251 | 209.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.256 | 250.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.256 | 22.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.258 | 45.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.260 | 27.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.267 | 257.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.294 | 64.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.322 | 64.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.328 | 272.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.349 | 80.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
289 | 155 | 155 | 0 | 0 | 0 |
155 | 289 | 155 | 0 | 0 | 0 |
155 | 155 | 289 | 0 | 0 | 0 |
0 | 0 | 0 | 110 | 0 | 0 |
0 | 0 | 0 | 0 | 110 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.5 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 9.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV93 GPa |
Bulk Modulus KV200 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR200 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH200 GPa |
Elastic Anisotropy0.29 |
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 |
PrAl3 (mp-570409) | 0.0000 | 0.088 | 2 |
LaPd3 (mp-674) | 0.0000 | 0.000 | 2 |
ZrPt3 (mp-30858) | 0.0000 | 0.017 | 2 |
PrPd3 (mp-1571) | 0.0000 | 0.000 | 2 |
MnZn3 (mp-11504) | 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: Sc_sv Pt |
Final Energy/Atom-7.1764 eV |
Corrected Energy-28.7057 eV
-28.7057 eV = -28.7057 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)