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-2.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnCrO4 + Li2CrO4 + LiCrO2 + Cr2O3 |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 213.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 335.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 170.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 335.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 335.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 271.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 365.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 271.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 335.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 213.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 213.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 271.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 271.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 147.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 255.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 365.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 271.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 121.9 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 90.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 365.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 274.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 335.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 213.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 243.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 213.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 335.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 121.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 30.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 365.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 271.5 |
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 |
---|---|---|---|
Y(FeO2)2 (mvc-11640) | 0.0861 | 0.567 | 3 |
Ca(AgO2)2 (mvc-4692) | 0.0913 | 0.282 | 3 |
Co2CuS4 (mp-3925) | 0.0919 | 0.000 | 3 |
YTi2O4 (mvc-15302) | 0.0900 | 0.248 | 3 |
YTi2O4 (mvc-13097) | 0.0899 | 0.248 | 3 |
Li2MnNi3O8 (mp-771810) | 0.0346 | 0.025 | 4 |
Li2CoNi3O8 (mp-761777) | 0.0629 | 0.016 | 4 |
Li2VCo3O8 (mp-775098) | 0.0573 | 0.013 | 4 |
Li2TiV3O8 (mp-774128) | 0.0596 | 0.017 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0734 | 0.221 | 4 |
Co3O4 (mp-559191) | 0.1595 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1801 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1026 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1987 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2312 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4266 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4280 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3829 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3992 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4258 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv O |
Final Energy/Atom-7.1165 eV |
Corrected Energy-112.7923 eV
Uncorrected energy = -99.6313 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -112.7923 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)