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-0.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density12.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Pt |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.003 | 161.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.003 | 132.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.007 | 80.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.008 | 242.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.009 | 198.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.019 | 280.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.022 | 264.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.029 | 198.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.035 | 198.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.042 | 280.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.046 | 264.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.053 | 186.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.054 | 233.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.060 | 280.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.081 | 242.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.089 | 80.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.096 | 198.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.098 | 242.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.107 | 264.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.112 | 233.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.119 | 161.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.127 | 242.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.129 | 198.1 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.131 | 264.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.132 | 186.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.154 | 264.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.169 | 233.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.171 | 330.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.183 | 264.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.186 | 326.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.192 | 330.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.199 | 326.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.202 | 198.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.238 | 264.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.250 | 140.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.258 | 326.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.272 | 330.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.297 | 140.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.300 | 161.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.314 | 233.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 0.332 | 161.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.345 | 233.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.365 | 161.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.375 | 132.1 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.383 | 330.2 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.393 | 264.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.404 | 186.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 0.407 | 264.1 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.410 | 280.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.430 | 233.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 60 | 60 | 0 | 0 | 0 |
60 | 125 | 60 | 0 | 0 | 0 |
60 | 60 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.5 | -3.7 | -3.7 | 0 | 0 | 0 |
-3.7 | 11.5 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 11.5 | 0 | 0 | 0 |
0 | 0 | 0 | 54.4 | 0 | 0 |
0 | 0 | 0 | 0 | 54.4 | 0 |
0 | 0 | 0 | 0 | 0 | 54.4 |
Shear Modulus GV24 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiTePd (mp-29011) | 0.1125 | 0.000 | 3 |
NiSbSe (mp-10847) | 0.1600 | 0.000 | 3 |
SbTePd (mp-10850) | 0.1467 | 0.000 | 3 |
BiTePt (mp-29638) | 0.1160 | 0.000 | 3 |
BiPdSe (mp-1095370) | 0.2339 | 0.000 | 3 |
Li3Ni(SbO3)4 (mp-849457) | 0.5510 | 0.065 | 4 |
Mg2VWO6 (mvc-5881) | 0.5336 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5540 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5250 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.5185 | 0.000 | 4 |
Sb2Pd (mp-1356) | 0.0998 | 0.000 | 2 |
Te2Ru (mp-1848) | 0.0872 | 0.006 | 2 |
Te2Os (mp-2142) | 0.0754 | 0.000 | 2 |
MnSe2 (mp-21321) | 0.0489 | 0.043 | 2 |
Te2Rh (mp-754) | 0.0841 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6553 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7478 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7047 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Pt |
Final Energy/Atom-4.8550 eV |
Corrected Energy-58.2604 eV
-58.2604 eV = -58.2604 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)