Final Magnetic Moment0.005 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-1.442 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.405 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + O2 |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 135.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 252.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 177.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 227.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 255.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 227.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 288.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 201.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 115.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 233.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 177.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 151.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 174.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 227.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.3 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 57.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 201.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 126.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 278.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 227.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 177.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 201.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 328.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 303.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 227.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 227.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 227.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 288.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 271.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 106.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 97.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 278.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 135.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 297.5 |
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 |
---|---|---|---|
Ta2CrNO5 (mp-849504) | 0.2380 | 0.065 | 4 |
Ta2CrNO5 (mp-782717) | 0.2344 | 0.068 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2315 | 0.022 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1964 | 0.000 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2547 | 0.005 | 4 |
FeO2 (mvc-12894) | 0.1034 | 0.405 | 2 |
SiO2 (mp-6947) | 0.1540 | 0.196 | 2 |
GeO2 (mp-470) | 0.1654 | 0.004 | 2 |
CrO2 (mp-715488) | 0.1528 | 0.001 | 2 |
MoO2 (mp-715550) | 0.1964 | 0.032 | 2 |
TaVO4 (mp-772246) | 0.1789 | 0.000 | 3 |
TaCrO4 (mp-766842) | 0.1430 | 0.000 | 3 |
TaFeO4 (mp-761390) | 0.1402 | 0.016 | 3 |
Li2AgF6 (mp-765413) | 0.1367 | 0.000 | 3 |
NbCrO4 (mp-765437) | 0.1647 | 0.006 | 3 |
SrLaMnRuO6 (mp-39239) | 0.7237 | 0.084 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.9271 eV |
Corrected Energy-43.8375 eV
-43.8375 eV = -35.5624 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)