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 / Atom0.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.643 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. |
Density14.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnPt3 + C |
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 |
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.
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 224.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 166.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 92.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 160.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 96.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 277.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 128.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 166.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 182.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 130.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 287.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 224.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 104.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 287.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 182.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 110.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 339.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 256.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 224.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 287.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 314.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 130.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 224.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 147.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 92.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 147.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 287.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 130.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 160.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 277.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 238 | 238 | 0 | 0 | 0 |
238 | 247 | 238 | 0 | 0 | 0 |
238 | 238 | 247 | 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) |
|||||
---|---|---|---|---|---|
76.1 | -37.4 | -37.4 | 0 | 0 | 0 |
-37.4 | 76.1 | -37.4 | 0 | 0 | 0 |
-37.4 | -37.4 | 76.1 | 0 | 0 | 0 |
0 | 0 | 0 | -54.5 | 0 | 0 |
0 | 0 | 0 | 0 | -54.5 | 0 |
0 | 0 | 0 | 0 | 0 | -54.5 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV241 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR241 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH241 GPa |
Elastic Anisotropy-7.68 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3InB (mp-20590) | 0.0000 | 0.206 | 3 |
ZrCdO3 (mp-1016845) | 0.0000 | 0.345 | 3 |
LaMnO3 (mp-1069564) | 0.0000 | 0.079 | 3 |
VPbO3 (mp-1070440) | 0.0000 | 0.120 | 3 |
Yb3InC (mp-19777) | 0.0000 | 0.278 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.427 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.193 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.748 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.084 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.746 | 4 |
Fe4N (mp-535) | 0.0000 | 0.288 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.379 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.044 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.148 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.095 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.007 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Sn_d Pt |
Final Energy/Atom-5.9463 eV |
Corrected Energy-29.7314 eV
-29.7314 eV = -29.7314 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)