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-2.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + Li10Co4O9 + LiF |
Band Gap1.853 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 254.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 282.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 303.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 254.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 254.5 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 169.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 169.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 73.5 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 56.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 269.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 202.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 260.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 293.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 171.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 217.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 122.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 245.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 144.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 73.5 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 56.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 317.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 317.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 109.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 260.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 282.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 260.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 269.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 343.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 220.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 260.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 220.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 219.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 220.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.9 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 282.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 182.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 260.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 274.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.1 |
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 |
---|---|---|---|
CaCu2O3 (mp-7466) | 0.6122 | 0.031 | 3 |
Ca7Cu17O24 (mp-765523) | 0.6264 | 0.059 | 3 |
Li3FeF5 (mp-776683) | 0.5834 | 0.280 | 3 |
CaFeO2 (mp-1079680) | 0.5936 | 0.038 | 3 |
CaCoO2 (mvc-13795) | 0.5673 | 0.200 | 3 |
Li3VO3F2 (mp-764179) | 0.6599 | 0.100 | 4 |
Li3FeOF4 (mp-773439) | 0.5554 | 0.066 | 4 |
Li4Fe(OF)2 (mp-764561) | 0.5702 | 0.092 | 4 |
Li3NiO2F (mp-765537) | 0.5501 | 0.097 | 4 |
Li5Nb2Cu3O10 (mp-755312) | 0.5992 | 0.076 | 4 |
Sr4N3 (mp-685023) | 0.6767 | 0.191 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.0241 eV |
Corrected Energy-193.9828 eV
-193.9828 eV = -180.8685 eV (uncorrected energy) - 7.4960 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)