Final Magnetic Moment0.000 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-2.920 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + Li2Ti3VO8 + Li2TiO3 + V |
Band Gap1.077 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 325.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 142.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 282.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 213.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 268.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 232.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 268.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 139.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 268.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 71.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 279.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 214.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 325.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 268.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 325.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 139.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 279.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 214.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 214.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 214.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 214.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 282.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 282.4 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 161.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 322.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 268.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 213.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 107.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 322.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 232.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 232.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 108.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 268.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 214.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 232.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 282.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 268.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 268.5 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.3386 | 0.114 | 3 |
Li5Fe5O12 (mp-771687) | 0.2530 | 0.091 | 3 |
Li2Mn3O6 (mp-773276) | 0.3457 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.3110 | 0.241 | 3 |
InBiS3 (mp-1078776) | 0.5482 | 0.003 | 3 |
Li2Mn2CoO6 (mp-775088) | 0.0946 | 0.076 | 4 |
Li2Fe2NiO6 (mp-777153) | 0.1297 | 0.339 | 4 |
Li2Ti2CoO6 (mp-761620) | 0.1562 | 0.091 | 4 |
Li2Ti2NiO6 (mp-849444) | 0.0845 | 0.089 | 4 |
Li2Mn2NiO6 (mp-565580) | 0.0925 | 0.069 | 4 |
In6Se7 (mp-567596) | 0.6344 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5797 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6647 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6779 | 0.087 | 5 |
Li4Ti2V3Cr4O18 (mp-775447) | 0.6881 | 0.084 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6881 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6823 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.6907 eV |
Corrected Energy-361.6776 eV
Uncorrected energy = -338.3896 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -361.6776 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)