Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-3.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.711 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2O3 |
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 MauguinPn3m [224] |
HallP 4n 2 3 1n |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 196.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 140.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 84.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 252.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 79.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 277.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 356.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 140.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 364.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 145.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 242.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 316.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 242.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 252.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 364.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 140.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 194.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 140.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 194.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 237.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 252.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 158.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 277.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 140.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 196.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 308.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 97.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 194.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 339.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 140.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 339.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 316.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 198.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 277.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 118.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 84.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 79.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 140.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 308.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 79.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 277.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd3As2 (mp-10762) | 0.0032 | 0.162 | 2 |
Ho2O3 (mp-685148) | 0.0028 | 2.129 | 2 |
Zn3P2 (mp-7846) | 0.0012 | 0.184 | 2 |
Sm2O3 (mp-684768) | 0.0024 | 0.551 | 2 |
Gd2O3 (mp-684585) | 0.0023 | 0.699 | 2 |
CeSbO3 (mp-38685) | 0.4762 | 0.456 | 3 |
CaSnS3 (mp-866471) | 0.6882 | 0.317 | 3 |
Li2CuS2 (mp-754086) | 0.7312 | 0.094 | 3 |
Li5GaO4 (mp-37207) | 0.5121 | 0.175 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv O |
Final Energy/Atom-8.4023 eV |
Corrected Energy-88.2372 eV
-88.2372 eV = -84.0235 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)