Final Magnetic Moment0.000 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-0.430 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density12.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPt3 + LiPt |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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.
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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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.000 | 288.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.001 | 314.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.001 | 277.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.006 | 111.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.007 | 157.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.008 | 288.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.015 | 288.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.019 | 277.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.022 | 277.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.038 | 288.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.053 | 111.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.054 | 235.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.058 | 55.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.061 | 55.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.063 | 222.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.063 | 277.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.067 | 166.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.073 | 235.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.075 | 222.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.085 | 78.5 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.093 | 277.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.096 | 222.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.103 | 96.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.127 | 314.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.139 | 314.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.140 | 222.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.145 | 157.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.146 | 288.6 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.147 | 314.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.155 | 277.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.180 | 55.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.227 | 314.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.243 | 277.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.256 | 288.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.263 | 235.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.274 | 222.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.277 | 96.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.285 | 235.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.288 | 277.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.292 | 288.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.308 | 277.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.336 | 222.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.380 | 166.6 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.384 | 333.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.387 | 78.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.391 | 277.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.393 | 333.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.397 | 78.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.406 | 288.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.406 | 96.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
198 | 106 | 106 | 0 | 0 | 0 |
106 | 198 | 106 | 0 | 0 | 0 |
106 | 106 | 198 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 8 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV74 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
CaPt2 (mp-842) | 0.0000 | 0.000 | 2 |
NdFe2 (mp-1207) | 0.0000 | 0.080 | 2 |
LuAl2 (mp-1234) | 0.0000 | 0.000 | 2 |
PuMn2 (mp-1928) | 0.0000 | 0.375 | 2 |
PuZn2 (mp-30861) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pt |
Final Energy/Atom-5.1139 eV |
Corrected Energy-30.6835 eV
-30.6835 eV = -30.6835 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)