Final Magnetic Moment5.000 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-2.712 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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 ToLi3VO4 + LiTiVO4 + V2O3 + TiO2 |
Band Gap1.201 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 166.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 243.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 282.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 339.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 226.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 282.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 166.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 282.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 169.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 258.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 243.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 182.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 296.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 304.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 249.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 226.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 226.2 |
C (mp-48) | <1 1 0> | <0 1 0> | 226.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 249.3 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 304.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 182.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 182.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 166.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 282.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 243.6 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 226.2 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 232.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 182.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 296.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 249.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.8 |
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) | 0.1989 | 0.074 | 3 |
Mn2GeS4 (mp-621925) | 0.2331 | 0.043 | 3 |
Li2ZnCl4 (mp-23416) | 0.2273 | 0.013 | 3 |
LiTi2O4 (mp-776170) | 0.2292 | 0.041 | 3 |
Fe2GeS4 (mp-21086) | 0.2300 | 0.155 | 3 |
Li2NbNi3O8 (mp-772394) | 0.1570 | 0.045 | 4 |
Li2TiFe3O8 (mp-772368) | 0.1663 | 0.054 | 4 |
Li4Ti5Cr3O16 (mp-777464) | 0.1464 | 0.028 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1808 | 0.069 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1758 | 0.899 | 4 |
Si3N4 (mp-641539) | 0.3314 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3488 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3348 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.2793 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3675 | 0.057 | 2 |
Li4Ti2Fe3Co3O16 (mp-762763) | 0.1415 | 0.072 | 5 |
Li4Ti2Mn3Fe3O16 (mp-770495) | 0.1300 | 0.039 | 5 |
Li4Nb2Cr3Co3O16 (mp-766632) | 0.1438 | 0.051 | 5 |
Li4Ti2V3Cr3O16 (mp-773563) | 0.1228 | 0.029 | 5 |
Li4Ti2Cr3Co3O16 (mp-770043) | 0.1186 | 0.108 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6626 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6523 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6549 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6616 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6568 | 0.661 | 6 |
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-7.5613 eV |
Corrected Energy-233.0448 eV
-233.0448 eV = -211.7161 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0920 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)