Final Magnetic Moment10.000 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-2.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2V3CoO8 + Li3VO4 + CoO + Co |
Band Gap0.990 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 1 0> | 314.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 314.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 271.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 287.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 116.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 116.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 197.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 275.6 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 142.8 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 115.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 235.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 116.5 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 116.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 130.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 276.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 287.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 183.2 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 166.3 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 275.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 349.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 314.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 275.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 142.8 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 333.3 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 271.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 275.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 197.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 315.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 188.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.2 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 57.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 197.7 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 155.3 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 271.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 235.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 183.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 154.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 213.7 |
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 |
---|---|---|---|
Na2BiO3 (mp-780656) | 0.2655 | 0.001 | 3 |
LiMnO2 (mp-772021) | 0.3012 | 0.050 | 3 |
Li3CrO4 (mp-770728) | 0.3126 | 0.068 | 3 |
Li3TaO4 (mp-558294) | 0.3086 | 0.001 | 3 |
Li4TeO5 (mp-4804) | 0.2768 | 0.000 | 3 |
Li3CrSiO5 (mp-762413) | 0.2155 | 0.097 | 4 |
Li5V3(NiO5)2 (mp-851083) | 0.1556 | 0.139 | 4 |
Li3FeSiO5 (mp-773385) | 0.2500 | 0.214 | 4 |
Li3FeSiO5 (mp-762705) | 0.2396 | 0.095 | 4 |
Li2TiFe2O5 (mp-769668) | 0.2347 | 0.515 | 4 |
Te2Au (mp-1662) | 0.6357 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4445 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5178 | 0.010 | 2 |
BaO (mp-776658) | 0.4907 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5389 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5173 | 0.005 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Co O |
Final Energy/Atom-6.4161 eV |
Corrected Energy-144.1384 eV
-144.1384 eV = -128.3215 eV (uncorrected energy) - 8.7940 eV (MP Advanced Correction) - 7.0229 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)