Final Magnetic Moment25.063 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-1.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.143 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi9Co7O16 + LiCoO2 + Li(CoO2)2 + 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 -1> | 236.4 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 298.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 188.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 327.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.6 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 236.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 173.6 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 236.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 228.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 104.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 34.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 236.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 215.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 215.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.7 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 157.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 138.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 168.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 285.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 138.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 312.4 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 228.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 228.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 251.3 |
TePb (mp-19717) | <1 1 0> | <1 -1 -1> | 236.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 277.7 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 237.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 188.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 314.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 168.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 218.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 251.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 218.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 315.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 -1 -1> | 236.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 104.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.9 |
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 |
---|---|---|---|
Li4Fe7O12 (mp-763675) | 0.2117 | 0.051 | 3 |
Li4V7O12 (mp-762252) | 0.2387 | 0.037 | 3 |
Li7(NiO2)9 (mp-762007) | 0.2408 | 0.018 | 3 |
Li4Cr5O10 (mp-763579) | 0.1675 | 0.035 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2076 | 0.178 | 3 |
Li3MnFe3O8 (mp-767659) | 0.1721 | 0.319 | 4 |
Li3VCr3O8 (mp-780821) | 0.1650 | 0.118 | 4 |
Li3V2(FeO4)2 (mp-763659) | 0.1704 | 0.087 | 4 |
Li3VFe3O8 (mp-762710) | 0.1619 | 0.474 | 4 |
Li3V2Cr2O8 (mp-850135) | 0.1737 | 0.055 | 4 |
Fe10O11 (mp-764330) | 0.2092 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.2062 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2077 | 0.350 | 2 |
Fe21O23 (mp-706875) | 0.2012 | 0.055 | 2 |
Fe23O25 (mp-705553) | 0.2081 | 0.051 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3843 | 0.882 | 5 |
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-5.6285 eV |
Corrected Energy-244.6196 eV
Uncorrected energy = -213.8816 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Composition-based energy adjustment (-1.638 eV/atom x 9.0 atoms) = -14.7420 eV
Corrected energy = -244.6196 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)