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 / Atom0.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.686 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3SbN |
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 |
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) | <0 0 1> | <1 1 1> | 172.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 229.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 229.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 287.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 298.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 165.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 172.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 328.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 265.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 298.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 165.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 328.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 281.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 165.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 328.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 234.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 298.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 229.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 229.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 234.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 287.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 165.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 229.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.193 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0003 | 0.039 | 4 |
YbBa2SbO6 (mp-14223) | 0.0000 | 1.748 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.084 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0001 | 0.000 | 4 |
Ni4N (mp-20839) | 0.0000 | 2.044 | 2 |
Sr3N2 (mp-1013529) | 0.0000 | 0.557 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.370 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.415 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.447 | 2 |
RbUO3 (mp-11775) | 0.0000 | 0.000 | 3 |
Nd3PbC (mp-20808) | 0.0000 | 1.910 | 3 |
Er3PbC (mp-20430) | 0.0000 | 1.945 | 3 |
YbH3Pd (mp-1018646) | 0.0000 | 0.000 | 3 |
Ti3AlC (mp-3271) | 0.0000 | 0.000 | 3 |
SrLaNbZnO6 (mp-41918) | 0.0385 | 0.126 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0288 | 0.095 | 5 |
BaCaLaBiO6 (mp-39886) | 0.0711 | 0.155 | 5 |
BaLaTaZnO6 (mp-42054) | 0.0630 | 0.120 | 5 |
BaLaMgTaO6 (mp-40251) | 0.0443 | 0.080 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6831 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N Ca_sv Sb |
Final Energy/Atom-3.1050 eV |
Corrected Energy-15.5249 eV
-15.5249 eV = -15.5249 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)