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-1.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.214 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKIO3 |
Band Gap0.120 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 213.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 174.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 224.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 122.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 141.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 213.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 274.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 224.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 213.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 174.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 174.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 224.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 282.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 91.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 274.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 158.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 213.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 299.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 282.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 299.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 224.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 275.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 274.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 141.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 317.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 123.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 194.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 88.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 30.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 324.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 174.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 224.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 152.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 264.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.2 |
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 |
---|---|---|---|
CaSnO3 (mp-7986) | 0.0000 | 0.195 | 3 |
Gd3InC (mp-20501) | 0.0000 | 1.891 | 3 |
SrSnO3 (mp-546973) | 0.0000 | 0.048 | 3 |
YB2Pd7 (mp-13560) | 0.0000 | 0.136 | 3 |
CaTiO3 (mp-5827) | 0.0000 | 0.064 | 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 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Nd2O3 (mp-33029) | 0.0000 | 0.929 | 2 |
La2O3 (mp-33032) | 0.0000 | 0.891 | 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: K_sv I O |
Final Energy/Atom-4.2403 eV |
Corrected Energy-23.2624 eV
Uncorrected energy = -21.2014 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -23.2624 eV
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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)