Final Magnetic Moment0.004 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-0.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.320 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa11Bi10 + Ca5Bi3 + Ca16Sb11 |
Band Gap0.404 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 |
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] |
---|---|---|---|
C (mp-48) | <1 1 1> | <1 1 1> | 233.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 175.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 233.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 238.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 286.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 58.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 168.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 47.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 58.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 286.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 334.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 202.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 143.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 334.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 191.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 334.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 236.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 47.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 168.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 292.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 286.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 233.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 95.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 143.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 303.8 |
C (mp-48) | <1 0 1> | <1 1 0> | 238.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 303.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 168.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 286.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 168.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 303.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 233.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 236.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 334.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 303.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
74 | 2 | 2 | 0 | 0 | 0 |
2 | 74 | 2 | 0 | 0 | 0 |
2 | 2 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.5 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 13.5 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 13.5 | 0 | 0 | 0 |
0 | 0 | 0 | 123.5 | 0 | 0 |
0 | 0 | 0 | 0 | 123.5 | 0 |
0 | 0 | 0 | 0 | 0 | 123.5 |
Shear Modulus GV19 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy3.24 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3SbAs (mp-1013541) | 0.0000 | 0.617 | 3 |
Ba3SbAs (mp-1013562) | 0.0000 | 0.228 | 3 |
Sr3SbAs (mp-1013561) | 0.0000 | 0.182 | 3 |
Ca3SbP (mp-1096764) | 0.0000 | 0.704 | 3 |
Ba3BiAs (mp-1013716) | 0.0000 | 0.678 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.386 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.371 | 2 |
Ba3As2 (mp-1013560) | 0.0000 | 0.414 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi Sb |
Final Energy/Atom-3.4145 eV |
Corrected Energy-17.0725 eV
-17.0725 eV = -17.0725 eV (uncorrected energy)
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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)