Final Magnetic Moment3.000 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-2.693 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + V3O5 + V2O3 + LiF |
Band Gap0.938 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 219.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 236.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 291.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 223.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 236.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 298.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 322.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 322.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 230.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 138.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 276.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 192.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 236.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 236.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 276.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 306.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 157.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 230.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 138.2 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 161.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 219.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 232.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 223.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 219.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 322.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 138.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 219.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 322.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 256.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 315.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 331.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 322.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 331.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 219.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 256.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 230.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 306.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 265.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 306.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 306.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 236.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 306.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 306.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn2O4 (mp-762459) | 0.6354 | 0.056 | 3 |
Li2CrF4 (mp-764423) | 0.6505 | 0.064 | 3 |
Li5V5O12 (mp-762281) | 0.6470 | 0.149 | 3 |
Li5Ti8O16 (mp-758044) | 0.6640 | 0.021 | 3 |
Li2Mn3O6 (mp-762418) | 0.6119 | 0.586 | 3 |
Li3V2(O2F)2 (mp-764441) | 0.1181 | 0.067 | 4 |
Li3V2(O2F)2 (mp-764424) | 0.1216 | 0.067 | 4 |
Li3V2(O2F)2 (mp-764427) | 0.1937 | 0.066 | 4 |
Li3V2(O2F)2 (mp-764397) | 0.5988 | 0.064 | 4 |
Li3V2(O2F)2 (mp-765943) | 0.5762 | 0.058 | 4 |
Ca11N8 (mp-680640) | 0.7211 | 0.207 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.3616 eV |
Corrected Energy-231.1494 eV
Uncorrected energy = -209.9334 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -231.1494 eV
|
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)