Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.835 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.152 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Al2O3 |
Band Gap1.679 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 277.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 158.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 188.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 118.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 316.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 282.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 203.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 224.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 279.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 141.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 178.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 39.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 235.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 168.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 237.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 141.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 168.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 282.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 224.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 224.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 330.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 279.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 316.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 203.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 277.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 127.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 277.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 279.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 279.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 224.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 246.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 141.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 127.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 277.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 330.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 127.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 229.0 |
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 |
---|---|---|---|
AlMoO3 (mvc-15905) | 0.2872 | 0.160 | 3 |
AlCrO3 (mvc-14409) | 0.3794 | 0.176 | 3 |
ZnBiO3 (mvc-3874) | 0.3707 | 0.081 | 3 |
Zn3Bi2O7 (mvc-14357) | 0.3517 | 0.086 | 3 |
VGaO3 (mp-769857) | 0.2820 | 0.092 | 3 |
TaZn2BiO6 (mvc-4172) | 0.4675 | 0.178 | 4 |
Zn2SbWO6 (mvc-4137) | 0.4639 | 0.183 | 4 |
Zn2BiSbO6 (mvc-3956) | 0.4100 | 0.140 | 4 |
Mg2BiSbO6 (mvc-15344) | 0.4494 | 0.151 | 4 |
HoMg(SbO3)2 (mvc-9879) | 0.4943 | 0.295 | 4 |
V3O5 (mp-714914) | 0.7424 | 0.004 | 2 |
Ti3O5 (mp-8057) | 0.7299 | 0.005 | 2 |
Te2Ir (mp-569388) | 0.7014 | 0.000 | 2 |
V3O5 (mp-542441) | 0.7295 | 0.029 | 2 |
IrSe2 (mp-1361) | 0.7169 | 0.000 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.6187 | 0.047 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.6172 | 0.109 | 5 |
Li4NbFe(WO6)2 (mp-850102) | 0.5955 | 0.022 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.5838 | 0.028 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6185 | 0.090 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Al V_pv O |
Final Energy/Atom-7.6114 eV |
Corrected Energy-167.3836 eV
-167.3836 eV = -152.2281 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)