Final Magnetic Moment0.002 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-0.844 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density17.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiPt3 |
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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 198.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.016 | 108.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.022 | 108.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.022 | 62.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.023 | 198.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.026 | 44.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.031 | 243.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.036 | 54.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.057 | 27.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.062 | 78.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.073 | 31.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.086 | 234.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.102 | 108.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.104 | 88.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.114 | 78.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.120 | 140.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.121 | 140.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.127 | 198.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.127 | 198.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.129 | 156.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.131 | 187.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.136 | 132.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.147 | 309.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.156 | 78.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.163 | 62.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.166 | 78.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.167 | 189.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.171 | 88.3 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.174 | 108.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.197 | 353.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.204 | 132.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.206 | 324.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.210 | 309.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.214 | 44.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.236 | 171.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.237 | 171.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.247 | 312.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.249 | 62.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.278 | 281.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.280 | 140.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.285 | 81.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.289 | 62.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.294 | 198.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.325 | 220.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.331 | 265.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.340 | 108.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.354 | 331.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.370 | 44.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.375 | 296.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.377 | 198.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 181 | 181 | 0 | 0 | 0 |
181 | 348 | 181 | 0 | 0 | 0 |
181 | 181 | 348 | 0 | 0 | 0 |
0 | 0 | 0 | 139 | 0 | 0 |
0 | 0 | 0 | 0 | 139 | 0 |
0 | 0 | 0 | 0 | 0 | 139 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.5 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 7.2 | 0 | 0 |
0 | 0 | 0 | 0 | 7.2 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV117 GPa |
Bulk Modulus KV237 GPa |
Shear Modulus GR110 GPa |
Bulk Modulus KR237 GPa |
Shear Modulus GVRH113 GPa |
Bulk Modulus KVRH237 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.29 |
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 |
In3As (mp-973466) | 0.0000 | 0.214 | 2 |
Zn3Co (mp-981215) | 0.0000 | 0.026 | 2 |
Pr3Pb (mp-21481) | 0.0000 | 0.017 | 2 |
LuPd3 (mp-1158) | 0.0000 | 0.000 | 2 |
YAl3 (mp-11231) | 0.0000 | 0.013 | 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: Ti_pv Pt |
Final Energy/Atom-7.3713 eV |
Corrected Energy-29.4852 eV
-29.4852 eV = -29.4852 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)