Final Magnetic Moment11.000 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-2.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiVO4 + V2O3 + LiTiCrO4 + Li3VO4 + TiO2 |
Band Gap0.884 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 116.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 242.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 258.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 297.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 249.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 283.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 56.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 226.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 166.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 283.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.7 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 232.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 258.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 297.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 249.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 249.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 181.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 226.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 116.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 83.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 340.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 340.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 242.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.7 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1422 | 0.102 | 3 |
LiCr2O4 (mp-771523) | 0.1920 | 0.034 | 3 |
Zn(AgO2)2 (mvc-4850) | 0.2133 | 0.134 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2156 | 0.222 | 3 |
LiTi2O4 (mp-776170) | 0.1823 | 0.040 | 3 |
Li4V3Fe5O16 (mp-772417) | 0.1113 | 0.065 | 4 |
Li2V3CrO8 (mp-777666) | 0.0918 | 0.025 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1126 | 0.017 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.1112 | 0.023 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1027 | 0.081 | 4 |
Fe3O4 (mp-715491) | 0.3338 | 0.020 | 2 |
Si3N4 (mp-641539) | 0.3404 | 0.287 | 2 |
Fe3O4 (mp-542433) | 0.3324 | 0.034 | 2 |
Cr3N4 (mp-1014358) | 0.2785 | 0.099 | 2 |
Fe3O4 (mp-650112) | 0.3099 | 0.041 | 2 |
Li4Ti3V2Cr3O16 (mp-780134) | 0.1052 | 0.026 | 5 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.1010 | 0.078 | 5 |
Li4V3Cr3(FeO8)2 (mp-773698) | 0.1020 | 0.043 | 5 |
Li4Ti3V2Sn3O16 (mp-777421) | 0.1172 | 0.098 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.1027 | 0.056 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6896 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6781 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6845 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6884 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6896 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv Cr_pv O |
Final Energy/Atom-7.6598 eV |
Corrected Energy-234.7817 eV
-234.7817 eV = -214.4731 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.0720 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)