Final Magnetic Moment1.000 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-3.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.668 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 MauguinP4bm [100] |
HallP 4 2ab |
Point Group4mm |
Crystal Systemtetragonal |
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) | <1 0 0> | <1 0 0> | 137.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 321.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 194.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 91.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 324.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 261.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 261.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 324.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 321.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 91.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 259.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 261.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 324.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 261.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 324.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 261.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 321.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 222.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 259.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 275.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 87.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 261.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 261.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 137.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 194.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 229.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 321.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 261.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 324.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 194.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 194.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 137.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 261.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 87.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 229.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 261.3 |
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 |
---|---|---|---|
CrPO5 (mp-540466) | 0.6808 | 0.046 | 3 |
K3V5O14 (mp-540787) | 0.5894 | 0.000 | 3 |
Rb2V3O8 (mp-510519) | 0.3608 | 0.000 | 3 |
K2V3O8 (mp-19596) | 0.3747 | 0.000 | 3 |
CrPO5 (mp-774981) | 0.6802 | 0.046 | 3 |
Cs2V(PO4)2 (mp-698028) | 0.4933 | 0.000 | 4 |
Ba2Ti(GeO4)2 (mp-6289) | 0.3721 | 0.000 | 4 |
Ba2Ti(SiO4)2 (mp-6081) | 0.0779 | 0.000 | 4 |
K2V(PO4)2 (mp-18935) | 0.2292 | 0.000 | 4 |
Na2V(PO4)2 (mp-19329) | 0.1784 | 0.040 | 4 |
BaVCdP2O9 (mp-699566) | 0.7009 | 0.006 | 5 |
K4V5CuClO15 (mp-620000) | 0.5860 | 0.005 | 5 |
Tl4V5CdClO15 (mp-565410) | 0.7391 | 0.000 | 5 |
K4V5CuClO15 (mp-566625) | 0.5979 | 0.005 | 5 |
Rb4V5CdClO15 (mp-624130) | 0.5951 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv V_pv Si O |
Final Energy/Atom-7.5305 eV |
Corrected Energy-210.3944 eV
-210.3944 eV = -195.7938 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)
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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)