Final Magnetic Moment8.995 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-2.825 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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 + LiTiVO4 + Li3VO4 + TiO2 |
Band Gap0.989 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 MauguinPbam [55] |
Hall-P 2 2ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 244.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 244.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 299.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 226.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 353.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 326.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 326.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 272.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 240.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 226.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 353.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 353.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 226.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 301.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 353.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 299.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 272.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 244.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 299.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 299.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 301.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 301.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 136.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 244.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 326.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 217.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 163.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 150.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 299.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 299.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 136.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 299.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 244.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 240.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 217.6 |
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 |
---|---|---|---|
Li4(FeO2)9 (mp-771396) | 0.3992 | 0.113 | 3 |
TlIn5S7 (mp-562480) | 0.5570 | 0.000 | 3 |
Ca(CuO2)2 (mvc-7250) | 0.5860 | 0.289 | 3 |
Na4Mn9O18 (mp-1094147) | 0.5050 | 0.009 | 3 |
Li4(CoO2)9 (mp-851074) | 0.4271 | 0.116 | 3 |
Li4Ti3(CoO3)6 (mp-769541) | 0.2701 | 0.115 | 4 |
Li4Ti3Mn6O18 (mp-769513) | 0.2962 | 0.064 | 4 |
Li4Ti2Mn7O18 (mp-769508) | 0.2380 | 0.072 | 4 |
Li4Ti2V7O18 (mp-769491) | 0.2731 | 0.083 | 4 |
Li4Ti4Cr5O18 (mp-861696) | 0.2820 | 0.103 | 4 |
In6Se7 (mp-567596) | 0.6440 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5737 | 0.008 | 2 |
Li4Ti3Mn4(CoO9)2 (mp-775615) | 0.3100 | 0.135 | 5 |
Li4Ti3V4Cr2O18 (mp-775504) | 0.2708 | 0.089 | 5 |
Li4Ti2Mn3(Fe2O9)2 (mp-769444) | 0.2567 | 0.080 | 5 |
Li4Ti2V3Cr4O18 (mp-775447) | 0.2541 | 0.084 | 5 |
Li4TiV4Cr4O18 (mp-767927) | 0.3100 | 0.085 | 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-7.7484 eV |
Corrected Energy-522.1342 eV
Uncorrected energy = -480.4022 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.700 eV/atom x 10.0 atoms) = -17.0000 eV
Corrected energy = -522.1342 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)