Final Magnetic Moment0.556 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + Li3VO4 + V2O3 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 293.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 158.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 180.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 361.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 316.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 361.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 209.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 226.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 316.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 158.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 248.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 67.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 22.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 203.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 361.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 361.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 361.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 361.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 361.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 361.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 361.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 361.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 135.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 226.1 |
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 |
---|---|---|---|
Li5Fe5O12 (mp-762602) | 0.1329 | 0.694 | 3 |
Li5Cr5O12 (mp-762528) | 0.1180 | 0.103 | 3 |
Li3V7O12 (mp-762285) | 0.1807 | 0.078 | 3 |
Li8V11O22 (mp-768084) | 0.2580 | 0.043 | 3 |
Li2Ti2VO6 (mp-763679) | 0.1836 | 0.064 | 4 |
Li3Fe2Ni5O12 (mp-997540) | 0.1803 | 0.077 | 4 |
Li3Cr2Fe5O12 (mp-780009) | 0.1597 | 0.967 | 4 |
Li3Mn2Ni5O12 (mp-762611) | 0.1379 | 0.061 | 4 |
Li2V2FeO6 (mp-762806) | 0.1865 | 0.225 | 4 |
Ni6O7 (mp-767815) | 0.3025 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.3405 | 0.041 | 2 |
V6C5 (mp-28731) | 0.3195 | 0.000 | 2 |
Fe7O8 (mp-715333) | 0.3301 | 0.064 | 2 |
Ni6Cl7 (mp-1022720) | 0.3349 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3571 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O |
Final Energy/Atom-6.7915 eV |
Corrected Energy-332.5008 eV
-332.5008 eV = -298.8258 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.8200 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)