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-2.695 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiVO4 + LiVO2 |
Band Gap0.971 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 71.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 161.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 273.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 142.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 214.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 234.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 273.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 281.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 328.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 142.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 268.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 273.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 211.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 268.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 234.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 273.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 273.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 285.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 322.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 214.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 211.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 211.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 268.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 161.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 105.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 211.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 281.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 281.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 205.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 273.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 273.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 273.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 140.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 322.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 140.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 140.8 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 214.0 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 161.2 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 161.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 71.3 |
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) | 0.2786 | 0.098 | 3 |
Li5Fe5O12 (mp-771687) | 0.3314 | 0.092 | 3 |
Li2Mn3O6 (mp-773276) | 0.3702 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.2810 | 0.241 | 3 |
TlIn5S7 (mp-562480) | 0.5465 | 0.000 | 3 |
Li4TiFe5O12 (mp-770656) | 0.1855 | 0.113 | 4 |
Li2TiCr2O6 (mp-767334) | 0.1978 | 0.082 | 4 |
Li2Cr2FeO6 (mp-775085) | 0.1679 | 0.861 | 4 |
Li2MnCr2O6 (mp-775056) | 0.1682 | 0.391 | 4 |
Li4TiV5O12 (mp-776628) | 0.1531 | 0.109 | 4 |
Tl4O3 (mp-27684) | 0.7200 | 0.000 | 2 |
In6Se7 (mp-567596) | 0.6000 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5456 | 0.008 | 2 |
Li4Ti4V4NiO18 (mp-769451) | 0.6397 | 0.082 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6252 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6506 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6488 | 0.087 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6536 | 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-7.4218 eV |
Corrected Energy-178.4345 eV
-178.4345 eV = -163.2790 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7280 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)