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 OrderingNon-magnetic |
Formation Energy / Atom-0.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density12.11 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 59.9 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 1> | 0.000 | 110.9 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.001 | 323.2 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.005 | 301.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.005 | 284.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.006 | 279.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.006 | 284.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.008 | 224.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.010 | 186.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.014 | 93.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.014 | 104.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.014 | 349.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.014 | 314.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.015 | 116.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.015 | 279.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.017 | 194.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.017 | 284.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.018 | 303.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.018 | 349.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.019 | 209.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.019 | 161.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.021 | 70.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.022 | 224.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.024 | 194.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.024 | 104.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.025 | 224.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.026 | 104.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.026 | 224.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.027 | 59.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.028 | 186.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.030 | 186.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.031 | 194.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.034 | 256.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.035 | 45.0 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.037 | 161.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.038 | 258.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.042 | 179.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.043 | 138.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.043 | 179.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.044 | 215.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.044 | 83.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.046 | 224.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.047 | 121.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.047 | 140.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.050 | 70.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.054 | 224.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.055 | 224.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.057 | 224.8 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.057 | 249.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.058 | 332.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 17 | 30 | -3 | 0 | 0 |
17 | 43 | 30 | 3 | 0 | 0 |
30 | 30 | 51 | 0 | 0 | 0 |
-3 | 3 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | -3 |
0 | 0 | 0 | 0 | -3 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.3 | -1.8 | -23.7 | 17.4 | 0 | 0 |
-1.8 | 42.3 | -23.7 | -17.4 | 0 | 0 |
-23.7 | -23.7 | 47.2 | 0 | 0 | 0 |
17.4 | -17.4 | 0 | 132.9 | 0 | 0 |
0 | 0 | 0 | 0 | 132.9 | 34.7 |
0 | 0 | 0 | 0 | 34.7 | 88.2 |
Shear Modulus GV10 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.93 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Co2SbO6 (mp-19087) | 0.6118 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5900 | 0.000 | 4 |
Li2VO2F (mp-763175) | 0.5294 | 0.092 | 4 |
Li2VO2F (mp-763174) | 0.5537 | 0.092 | 4 |
Li2VO2F (mp-763844) | 0.5920 | 0.088 | 4 |
Te2Pt (mp-399) | 0.0995 | 0.000 | 2 |
Te2Ir (mp-2285) | 0.1501 | 0.031 | 2 |
Te2Rh (mp-228) | 0.1301 | 0.012 | 2 |
NiTe2 (mp-2578) | 0.1269 | 0.000 | 2 |
Te2Pd (mp-782) | 0.2188 | 0.000 | 2 |
Bi4Te7Pb (mp-23005) | 0.2914 | 0.001 | 3 |
Bi2PbSe4 (mp-675543) | 0.2908 | 0.001 | 3 |
Sr(SnAs)2 (mp-9379) | 0.2552 | 0.000 | 3 |
Bi2Te5Pb2 (mp-569044) | 0.2102 | 0.058 | 3 |
GeBi4Te7 (mp-29644) | 0.3151 | 0.003 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points44 |
U Values-- |
PseudopotentialsVASP PAW: Bi Pt |
Final Energy/Atom-4.8238 eV |
Corrected Energy-43.4143 eV
-43.4143 eV = -43.4143 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)