Final Magnetic Moment15.000 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-1.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.32 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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> | 211.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 287.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 252.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 241.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 362.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 191.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 211.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 189.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 211.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 276.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 315.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 276.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 315.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 276.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 211.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 287.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 362.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 252.2 |
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(CoO2)2 (mp-771481) | 0.1862 | 0.141 | 3 |
LiCr2O4 (mp-771523) | 0.2071 | 0.038 | 3 |
LiTi2O4 (mp-776170) | 0.2761 | 0.041 | 3 |
Ca(AgO2)2 (mvc-6537) | 0.2775 | 0.258 | 3 |
In2NiS4 (mp-674493) | 0.2794 | 0.073 | 3 |
Li2MnCr3O8 (mp-775608) | 0.1284 | 0.064 | 4 |
Li2MnFe3O8 (mp-770757) | 0.1447 | 0.066 | 4 |
Li2CrFe3O8 (mp-769871) | 0.2321 | 0.930 | 4 |
Li2Fe3CuO8 (mp-771181) | 0.1053 | 0.084 | 4 |
Li4V3Cr5O16 (mp-778301) | 0.2309 | 0.044 | 4 |
FeP4 (mp-27164) | 0.3808 | 0.001 | 2 |
MnP4 (mp-769096) | 0.3823 | 0.053 | 2 |
FeP4 (mp-570553) | 0.3751 | 0.000 | 2 |
Mn3N4 (mp-1080204) | 0.3396 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.3274 | 0.227 | 2 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.2128 | 0.069 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.1918 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.1995 | 0.284 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.2311 | 0.894 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.2020 | 0.089 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7051 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6976 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7022 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7031 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7064 | 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-6.0255 eV |
Corrected Energy-200.0972 eV
-200.0972 eV = -168.7145 eV (uncorrected energy) - 20.1460 eV (MP Advanced Correction) - 11.2366 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)