Final Magnetic Moment4.991 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-2.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + LiVO3 + CoO2 |
Band Gap0.565 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 [5] |
HallC 2y |
Point Group2 |
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> | <1 0 0> | 174.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 296.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 301.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 129.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 217.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 258.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 174.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 348.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 215.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 183.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 296.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 129.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 172.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 245.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 258.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 215.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 258.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 306.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 348.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 258.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 296.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 260.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 260.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 174.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 301.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 301.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 215.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 197.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 306.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 301.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 301.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 301.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 197.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 245.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 260.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 306.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 217.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 86.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 305.0 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 296.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 290.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 197.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.8 |
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 |
---|---|---|---|
Na2Si2O5 (mp-3193) | 0.5222 | 0.000 | 3 |
Ni6P7O24 (mp-504372) | 0.5912 | 0.009 | 3 |
Li2Cr2O7 (mp-770862) | 0.5641 | 0.034 | 3 |
Mn7(PO4)6 (mp-770696) | 0.5413 | 0.010 | 3 |
Na2Si2O5 (mp-556423) | 0.4797 | 0.000 | 3 |
LiTiV3O10 (mp-771609) | 0.0731 | 0.070 | 4 |
LiVGeO5 (mp-853190) | 0.4362 | 0.032 | 4 |
LiMnP2O7 (mp-31924) | 0.4517 | 0.117 | 4 |
LiVSiO5 (mp-774113) | 0.4166 | 0.054 | 4 |
Li2Cu3(P2O7)2 (mp-26823) | 0.4576 | 0.039 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.7485 | 0.197 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.4626 | 0.046 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6009 | 0.000 | 5 |
LiCuPO4F (mp-25405) | 0.7463 | 0.064 | 5 |
LiVFeP2(HO5)2 (mp-767445) | 0.6851 | 0.019 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6616 | 0.039 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.7096 | 0.013 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.7029 | 0.027 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.6975 | 0.039 | 6 |
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-6.8201 eV |
Corrected Energy-115.9088 eV
Uncorrected energy = -102.3008 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -115.9088 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)