Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + Li10Co4O9 + LiF |
Band Gap2.067 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 197.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 276.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 221.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 141.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 79.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 138.6 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 214.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 28.3 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 214.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 169.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 214.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 202.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 277.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 337.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 202.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 138.6 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 299.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 243.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 141.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 316.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 226.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 226.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 337.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 276.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 141.3 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 169.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 249.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 85.6 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 128.4 |
GaSe (mp-1943) | <1 0 0> | <1 -1 0> | 214.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 276.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 169.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 197.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 194.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 276.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 276.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 305.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 214.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 226.1 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 214.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 305.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 158.1 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 171.2 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 214.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 166.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 243.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 249.5 |
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 |
---|---|---|---|
Li2FeF4 (mp-780834) | 0.4972 | 0.032 | 3 |
Li4VF6 (mp-861178) | 0.4735 | 0.183 | 3 |
Li3FeO3 (mp-770885) | 0.5029 | 0.084 | 3 |
Li2MnF4 (mp-778732) | 0.4553 | 0.024 | 3 |
Li3CoO3 (mp-769852) | 0.4268 | 0.045 | 3 |
LiFeOF2 (mp-780143) | 0.4834 | 0.095 | 4 |
Li3MnO2F (mp-764349) | 0.4278 | 0.103 | 4 |
Li2MnOF3 (mp-766965) | 0.4699 | 0.064 | 4 |
Li2CoOF3 (mp-853158) | 0.4622 | 0.311 | 4 |
Li2VOF3 (mp-850895) | 0.4494 | 0.067 | 4 |
Sr4N3 (mp-685023) | 0.5771 | 0.191 | 2 |
Li4Nb3V2Co3O16 (mp-775754) | 0.6027 | 0.342 | 5 |
Li4Ti3Mn3(TeO8)2 (mp-762234) | 0.5972 | 0.058 | 5 |
Li4Ti2Nb3Cu3O16 (mp-752651) | 0.5768 | 0.098 | 5 |
Li4Ti3V3(CuO8)2 (mp-777012) | 0.6042 | 0.093 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6154 | 0.089 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.0936 eV |
Corrected Energy-77.8673 eV
-77.8673 eV = -71.3101 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 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)