Final Magnetic Moment1.624 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + Li(CoO2)2 + TiO2 |
Band Gap0.185 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 [1] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 121.3 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 179.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 110.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 331.7 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 294.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 191.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 262.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 72.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 147.4 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 191.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 112.7 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 242.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 149.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 110.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 242.4 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 294.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 218.4 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 127.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.2 |
KCl (mp-23193) | <1 1 1> | <1 -1 1> | 294.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 150.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 225.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 169.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 225.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 312.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 144.2 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 191.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 262.9 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 1> | 294.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 314.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 294.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 157.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 198.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 187.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 110.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 242.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 169.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 258.0 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 97.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 314.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 336.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 288.5 |
Te2W (mp-22693) | <1 1 1> | <1 -1 1> | 117.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 144.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 248.6 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 127.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na5Ti16O32 (mp-757229) | 0.5384 | 0.019 | 3 |
LiV5O10 (mp-762390) | 0.5303 | 0.277 | 3 |
LiMn5O10 (mp-763699) | 0.4555 | 0.994 | 3 |
CaMn4O8 (mp-1003320) | 0.5364 | 0.059 | 3 |
Mg(SnO2)2 (mvc-6370) | 0.5524 | 0.162 | 3 |
Li7Ti12NbO30 (mp-767146) | 0.6059 | 0.025 | 4 |
LiTi2V3O10 (mp-768019) | 0.3902 | 0.073 | 4 |
LiTi2Mn3O10 (mp-768002) | 0.1507 | 0.199 | 4 |
MgCu2(SnO4)2 (mvc-10271) | 0.6007 | 0.190 | 4 |
ZnCu2(SnO4)2 (mvc-10359) | 0.6086 | 0.211 | 4 |
Ti6O11 (mp-30524) | 0.7385 | 0.012 | 2 |
V5O9 (mp-714932) | 0.7143 | 0.017 | 2 |
V5O9 (mp-558587) | 0.7153 | 0.008 | 2 |
Ti6O11 (mp-680568) | 0.7225 | 0.012 | 2 |
V5O9 (mp-704305) | 0.7356 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.7308 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.7166 | 0.044 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.6691 | 0.041 | 5 |
Li4SbTe2WO12 (mp-765930) | 0.7242 | 0.086 | 5 |
LaZnFeWO6 (mvc-9052) | 0.7315 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-6.8752 eV |
Corrected Energy-121.7866 eV
Uncorrected energy = -110.0026 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -121.7866 eV
|
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)