Final Magnetic Moment14.998 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-1.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + LiO8 + Li2CoO3 + Fe2O3 |
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) | <1 0 1> | <0 0 1> | 122.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 337.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 368.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 337.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 368.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 270.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 146.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 254.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 214.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 337.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 270.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 368.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 368.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 337.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 146.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 254.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.1 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 90.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 122.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 180.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 337.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 153.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 214.9 |
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 |
---|---|---|---|
Mn3Cu3O8 (mp-690091) | 0.1383 | 0.038 | 3 |
Co2CuO4 (mp-761472) | 0.1405 | 0.047 | 3 |
Al(CoO2)2 (mvc-16230) | 0.1441 | 0.032 | 3 |
Fe2CoO4 (mp-690124) | 0.1405 | 0.095 | 3 |
Mn3Cu3O8 (mp-33737) | 0.1422 | 0.038 | 3 |
LiVCrO4 (mp-774098) | 0.1339 | 0.000 | 4 |
LiCrFeO4 (mp-774130) | 0.1062 | 0.873 | 4 |
Li2Cr3CoO8 (mp-772007) | 0.0883 | 0.055 | 4 |
Li2MnCu3O8 (mp-775242) | 0.1267 | 0.028 | 4 |
Li2VFe3O8 (mp-771748) | 0.1061 | 0.079 | 4 |
Hf3N4 (mp-755988) | 0.2058 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.2080 | 0.035 | 2 |
In3S4 (mp-556597) | 0.1895 | 0.042 | 2 |
Sn3N4 (mp-16031) | 0.1918 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2005 | 0.109 | 2 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3127 | 0.079 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2878 | 0.019 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3061 | 0.080 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3126 | 0.040 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.3133 | 0.894 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7363 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7260 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7310 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7272 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7363 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co O |
Final Energy/Atom-6.0707 eV |
Corrected Energy-100.6818 eV
-100.6818 eV = -84.9904 eV (uncorrected energy) - 10.0730 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)