Final Magnetic Moment0.016 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.956 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + TiO2 |
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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
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) | <1 0 0> | <1 1 0> | 207.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 43.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 197.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 207.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 201.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 52.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 215.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 52.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 110.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 207.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 110.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 216.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 157.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 129.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 197.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 157.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 311.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 207.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 197.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 360.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 118.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 156.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 157.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 288.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 72.0 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 269.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 215.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 86.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 187.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 216.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 207.9 |
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 |
---|---|---|---|
TiNbO4 (mp-755302) | 0.0896 | 0.054 | 3 |
TiFeO4 (mp-773534) | 0.0962 | 0.103 | 3 |
NbFeO4 (mp-774156) | 0.1187 | 0.023 | 3 |
Ti15NbO32 (mp-1099073) | 0.0940 | 0.004 | 3 |
TiMnO4 (mp-775296) | 0.0878 | 0.053 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.3586 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5263 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5288 | 0.084 | 4 |
LiV(OF)2 (mp-764229) | 0.4754 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.5309 | 0.014 | 4 |
IrO2 (mp-1014261) | 0.1295 | 0.263 | 2 |
SnO2 (mp-755071) | 0.1599 | 0.057 | 2 |
TiO2 (mp-390) | 0.0690 | 0.006 | 2 |
CeSe2 (mp-1080295) | 0.1597 | 0.096 | 2 |
TiO2 (mp-34688) | 0.1267 | 0.008 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ti_pv V_pv O |
Final Energy/Atom-8.3354 eV |
Corrected Energy-108.9211 eV
Uncorrected energy = -100.0251 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -108.9211 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)