Final Magnetic Moment0.174 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-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.643 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF + CoF2 |
Band Gap2.238 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 219.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 219.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 263.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 87.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 87.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 142.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 73.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 331.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 237.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 219.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 263.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 331.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 263.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 331.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 237.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 219.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 175.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 219.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 331.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 331.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 219.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 331.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 259.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 87.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 237.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 331.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 263.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 263.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 73.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 129.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 263.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 331.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 237.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 87.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 237.1 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 138.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 237.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 331.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 142.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 73.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 129.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 331.9 |
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 |
---|---|---|---|
TiV15O24 (mp-765069) | 0.2817 | 0.008 | 3 |
V9NiO15 (mp-694864) | 0.2772 | 0.036 | 3 |
TiNiO3 (mp-690546) | 0.2467 | 0.018 | 3 |
V11NiO18 (mp-767951) | 0.2759 | 0.024 | 3 |
TiNiO3 (mp-691141) | 0.2559 | 0.052 | 3 |
Li3Mn5OF11 (mp-767196) | 0.2684 | 0.063 | 4 |
Li3Ni5OF11 (mp-766724) | 0.2349 | 0.114 | 4 |
Li2Ni4OF8 (mp-766659) | 0.2071 | 0.138 | 4 |
Li2Fe4OF8 (mp-849951) | 0.1848 | 0.057 | 4 |
Li4Fe2OF8 (mp-776724) | 0.2035 | 0.036 | 4 |
Fe2O3 (mp-777192) | 0.2803 | 0.732 | 2 |
V2O3 (mp-715514) | 0.3568 | 0.003 | 2 |
Rh2O3 (mp-613620) | 0.3266 | 0.024 | 2 |
Al2O3 (mp-776490) | 0.3593 | 0.048 | 2 |
V2O3 (mp-849288) | 0.3625 | 0.022 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5031 | 0.083 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.5960 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5518 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5835 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5686 | 0.181 | 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-4.5537 eV |
Corrected Energy-158.4819 eV
Uncorrected energy = -136.6119 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -158.4819 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)