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-0.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density16.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBPt2 + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 0 1> | -0.409 | 291.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | -0.340 | 194.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | -0.337 | 194.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | -0.327 | 194.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | -0.230 | 339.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | -0.151 | 221.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | -0.109 | 279.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | -0.106 | 242.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | -0.106 | 221.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | -0.055 | 221.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | -0.024 | 221.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | -0.008 | 133.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.002 | 133.1 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.002 | 273.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.002 | 78.9 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.003 | 307.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.004 | 273.2 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.004 | 273.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.005 | 256.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.006 | 133.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.008 | 177.5 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.009 | 273.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.009 | 133.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.010 | 221.8 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.014 | 78.9 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 0.015 | 118.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.016 | 204.9 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.020 | 307.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.026 | 118.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.031 | 78.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.034 | 78.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.035 | 157.8 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.035 | 78.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.042 | 256.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.044 | 145.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.044 | 136.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.045 | 216.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.056 | 138.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.062 | 221.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.068 | 307.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.069 | 157.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.069 | 197.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.079 | 256.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.080 | 133.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.084 | 256.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.090 | 136.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.090 | 295.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.097 | 177.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.099 | 157.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.099 | 236.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 215 | 128 | 0 | 0 | 0 |
215 | 140 | 128 | 0 | 0 | 0 |
128 | 128 | 433 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | -38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.8 | 8.4 | -1.1 | 0 | 0 | 0 |
8.4 | -4.8 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 48.9 | 0 | 0 |
0 | 0 | 0 | 0 | 48.9 | 0 |
0 | 0 | 0 | 0 | 0 | -26.4 |
Shear Modulus GV17 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR171 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH177 GPa |
Elastic Anisotropy-4.02 |
Poisson's Ratio0.36 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Pt |
Final Energy/Atom-6.2419 eV |
Corrected Energy-49.9351 eV
-49.9351 eV = -49.9351 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)