Final Magnetic Moment1.983 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.170 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiNbO3 + Cr2O3 + LiNbO2 + V2O3 |
Band Gap0.205 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 |
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) | <1 0 0> | <1 0 0> | 236.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 102.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 261.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 205.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 295.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 236.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 315.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 295.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 315.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 205.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 177.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 315.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 189.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 189.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 177.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.3 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 120.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 261.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 315.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 177.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 252.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 236.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 295.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 177.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 252.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 177.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 252.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 261.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 205.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 295.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 315.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 252.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 236.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 189.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 315.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 295.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 177.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2213 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2578 | 0.088 | 3 |
Zn(AgO2)2 (mvc-4850) | 0.2556 | 0.136 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2443 | 0.228 | 3 |
LiTi2O4 (mp-776170) | 0.2225 | 0.042 | 3 |
Li4V5Sn3O16 (mp-868646) | 0.1424 | 0.038 | 4 |
Li4Cr5Sn3O16 (mp-770671) | 0.1466 | 0.052 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.1666 | 0.027 | 4 |
Li4Nb3V5O16 (mp-772554) | 0.0812 | 0.047 | 4 |
Li4Nb3Cr5O16 (mp-771728) | 0.1497 | 0.066 | 4 |
Si3N4 (mp-641539) | 0.3166 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3372 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3739 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2951 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3608 | 0.060 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.1485 | 0.109 | 5 |
Li4V3Fe2Sn3O16 (mp-779746) | 0.1492 | 0.051 | 5 |
Li4Ti3V3Cr2O16 (mp-773936) | 0.1350 | 0.028 | 5 |
Li4V3Cr2Sn3O16 (mp-777461) | 0.1339 | 0.046 | 5 |
Li4Cr2Fe3Sn3O16 (mp-777903) | 0.1322 | 0.912 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7062 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6953 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7003 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7049 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7072 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv V_pv Cr_pv O |
Final Energy/Atom-7.6085 eV |
Corrected Energy-233.3458 eV
-233.3458 eV = -213.0371 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)