Final Magnetic Moment0.005 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-0.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.366 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa11Bi10 + Ca5Bi3 |
Band Gap0.316 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 104.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 312.2 |
C (mp-48) | <1 1 1> | <1 1 1> | 240.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 173.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 60.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 34.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 60.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 196.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 294.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 173.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 208.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 343.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 240.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 343.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 60.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 242.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 300.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 208.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 173.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 196.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 240.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 98.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 147.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 242.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 180.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 240.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 60.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 245.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 294.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 173.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 277.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 180.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 60.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 147.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 312.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 49.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 147.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 346.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3AsN (mp-1013709) | 0.0000 | 1.119 | 3 |
Sr3BiP (mp-1013530) | 0.0000 | 0.810 | 3 |
Ce3InC (mp-1069526) | 0.0000 | 2.105 | 3 |
Ca3BiSb (mp-1013704) | 0.0000 | 0.481 | 3 |
Sr3BiAs (mp-1013564) | 0.0000 | 0.120 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.373 | 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 | 0.247 | 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 |
Final Energy/Atom-3.2236 eV |
Corrected Energy-16.1181 eV
Uncorrected energy = -16.1181 eV
Corrected energy = -16.1181 eV
|
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)