Final Magnetic Moment1.452 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-2.366 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.149 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + Li3VO4 + V2O3 |
Band Gap0.898 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 1> | 190.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 112.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 238.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 238.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 238.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 324.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 63.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 143.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 334.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 324.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 190.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 317.4 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 112.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 317.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 278.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 317.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 231.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 278.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 287.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 139.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 317.4 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 112.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 204.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 190.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 253.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 231.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 253.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 238.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 334.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 253.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 238.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 190.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 253.9 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 208.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 190.4 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 220.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 185.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 231.8 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 231.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 253.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 63.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 127.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 287.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 190.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 317.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 190.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 278.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3MnF5 (mp-850930) | 0.4540 | 0.347 | 3 |
Li2(NiO2)3 (mp-762660) | 0.4546 | 0.028 | 3 |
Li5(NiO2)8 (mp-762580) | 0.4531 | 0.131 | 3 |
Li5Mn5O12 (mp-762417) | 0.3623 | 0.771 | 3 |
Li5Fe5O12 (mp-762423) | 0.3531 | 0.478 | 3 |
Li2Ti2Mn5O12 (mp-762569) | 0.4452 | 0.091 | 4 |
Li5Mn5CoO12 (mp-765276) | 0.4591 | 0.077 | 4 |
Li3V3Cr2O10 (mp-850150) | 0.4593 | 0.091 | 4 |
Li2Mn5(FeO6)2 (mp-762813) | 0.4300 | 0.385 | 4 |
Li2Mn5(CuO6)2 (mp-849474) | 0.4330 | 0.080 | 4 |
Cr3N4 (mp-1014365) | 0.7369 | 0.268 | 2 |
Fe32O35 (mp-863766) | 0.6603 | 1.296 | 2 |
Ti7O8 (mp-779692) | 0.7250 | 0.116 | 2 |
Fe3O4 (mp-715614) | 0.6292 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.6862 | 0.876 | 2 |
Ba2Mg2Mn3Tl2O10 (mvc-3053) | 0.7186 | 0.182 | 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-6.7978 eV |
Corrected Energy-332.7797 eV
-332.7797 eV = -299.1047 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)