Final Magnetic Moment7.345 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-1.778 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi47(CoO4)8 + Li10Co4O9 + LiCoO2 |
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 MauguinP4n2 [118] |
HallP 4 2n |
Point Group42m |
Crystal Systemtetragonal |
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> | <1 0 0> | 327.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 249.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 249.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 138.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 360.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 327.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 249.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 327.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 360.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 360.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 98.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 268.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 138.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 294.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 327.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 294.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 166.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 327.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 196.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 324.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 261.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 229.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 231.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 229.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 229.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 249.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 249.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 360.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 261.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 360.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 229.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 98.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 65.5 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 138.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 324.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 185.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 196.4 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O |
Final Energy/Atom-5.0645 eV |
Corrected Energy-166.7315 eV
Uncorrected energy = -151.9355 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -166.7315 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)