Final Magnetic Moment1.005 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-1.986 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + CuO |
Band Gap0.457 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 139.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 232.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 166.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 104.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 174.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 261.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 205.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 205.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 325.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 139.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 285.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 214.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 214.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 119.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 142.9 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 277.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 174.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 104.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 321.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 239.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 325.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 302.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 214.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 104.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 268.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 104.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 325.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 139.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 285.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 309.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 134.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 142.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 227.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 47.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 279.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 70.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 309.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 166.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 119.0 |
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 |
---|---|---|---|
V2CoO6 (mp-557479) | 0.4321 | 0.009 | 3 |
MgV2O6 (mp-504510) | 0.5206 | 0.000 | 3 |
MnV2O6 (mp-547956) | 0.4747 | 0.012 | 3 |
V2ZnO6 (mp-551601) | 0.2241 | 0.019 | 3 |
V2CoO6 (mp-19311) | 0.5091 | 0.009 | 3 |
LiNb(OF)2 (mp-769319) | 0.6183 | 0.000 | 4 |
Li2V2O5F2 (mp-765933) | 0.6938 | 0.065 | 4 |
LiVOF3 (mp-765230) | 0.6480 | 0.005 | 4 |
VCdClO3 (mp-567671) | 0.6821 | 0.006 | 4 |
LiVWO6 (mp-768026) | 0.6844 | 0.054 | 4 |
V5O12 (mp-777580) | 0.7232 | 0.071 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv O |
Final Energy/Atom-6.9161 eV |
Corrected Energy-69.7671 eV
Uncorrected energy = -62.2451 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -69.7671 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)