Final Magnetic Moment0.036 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-0.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density17.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoPt2 + Pt |
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 |
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] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.009 | 269.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.011 | 79.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.020 | 158.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.024 | 142.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.025 | 201.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.025 | 63.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.027 | 109.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.033 | 246.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.034 | 63.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.040 | 192.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.044 | 67.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.098 | 63.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.102 | 190.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.115 | 246.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.115 | 329.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.116 | 109.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.122 | 201.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.123 | 201.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.159 | 179.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.168 | 201.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.170 | 268.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.171 | 15.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.173 | 142.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.182 | 201.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.202 | 269.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.233 | 63.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.262 | 268.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.268 | 201.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.303 | 89.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.305 | 205.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.313 | 156.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.314 | 358.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.316 | 164.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.331 | 332.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.341 | 253.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.367 | 109.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.381 | 142.5 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.382 | 356.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.397 | 63.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.400 | 201.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.401 | 358.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.418 | 109.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.427 | 201.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.427 | 44.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.433 | 291.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.435 | 205.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.443 | 134.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.446 | 109.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.491 | 54.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.493 | 237.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
346 | 195 | 195 | 0 | 0 | 0 |
195 | 346 | 195 | 0 | 0 | 0 |
195 | 195 | 346 | 0 | 0 | 0 |
0 | 0 | 0 | 129 | 0 | 0 |
0 | 0 | 0 | 0 | 129 | 0 |
0 | 0 | 0 | 0 | 0 | 129 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 4.9 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.7 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV108 GPa |
Bulk Modulus KV246 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR246 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH246 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0001 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0411 | 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 |
AlNi3 (mp-2593) | 0.0000 | 0.000 | 2 |
BaBi3 (mp-23201) | 0.0000 | 0.015 | 2 |
InGe3 (mp-975524) | 0.0000 | 0.284 | 2 |
MgPt3 (mp-30777) | 0.0000 | 0.000 | 2 |
PaCo3 (mp-864655) | 0.0000 | 0.000 | 2 |
P (mp-674158) | 0.0001 | 3.518 | 1 |
Xe (mp-611517) | 0.0001 | 0.006 | 1 |
Eu (mp-623532) | 0.0001 | 0.035 | 1 |
He (mp-614456) | 0.0001 | 0.008 | 1 |
Au (mp-81) | 0.0001 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Pt |
Final Energy/Atom-7.3673 eV |
Corrected Energy-29.4691 eV
-29.4691 eV = -29.4691 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)