Final Magnetic Moment0.000 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-2.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V2O5 + CuO |
Band Gap0.798 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%)
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 232.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 265.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.5 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 209.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 321.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 272.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 268.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 111.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 120.0 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 232.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 214.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 265.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 309.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 111.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 268.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 232.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 334.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 278.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 268.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 177.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 265.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 278.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 160.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 268.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 334.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 334.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 268.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 334.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 154.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 278.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 309.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 -1> | 209.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 209.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 268.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 334.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 160.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 160.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 272.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 160.9 |
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 |
---|---|---|---|
Co(SiO3)2 (mvc-12012) | 0.2194 | 0.200 | 3 |
V2CoO6 (mp-773310) | 0.2421 | 0.000 | 3 |
V5FeO12 (mp-777454) | 0.1871 | 0.069 | 3 |
V5CoO12 (mp-761587) | 0.1689 | 0.174 | 3 |
MnV5O12 (mp-776190) | 0.1822 | 0.063 | 3 |
MnV4CrO12 (mp-771677) | 0.1736 | 0.057 | 4 |
V4CrCoO12 (mp-771432) | 0.1773 | 0.059 | 4 |
V4CoNiO12 (mp-775042) | 0.2050 | 0.000 | 4 |
LiV4CuO12 (mp-772248) | 0.1547 | 0.041 | 4 |
V4CrCuO12 (mp-771931) | 0.0842 | 0.030 | 4 |
VO2 (mp-777469) | 0.7483 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7166 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6389 | 0.387 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.5084 | 0.039 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.5309 | 0.229 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4073 | 0.104 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.5161 | 0.130 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.5165 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5157 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5797 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5699 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6709 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6384 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv O |
Final Energy/Atom-7.3323 eV |
Corrected Energy-297.6390 eV
-297.6390 eV = -263.9640 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.8200 eV (MP Advanced 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)