Final Magnetic Moment6.472 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-2.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + V2CoO6 |
Band Gap2.024 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 -1> | 211.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 268.7 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 211.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 323.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 233.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 310.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 268.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 279.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 269.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 161.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 279.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 269.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 233.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 269.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 310.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 211.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 279.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 114.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 279.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 233.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 269.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 215.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 279.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 279.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 268.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 310.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 269.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 179.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 310.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 161.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 161.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 223.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 215.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 215.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 179.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 161.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 215.7 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 233.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 161.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 233.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 335.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 335.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 323.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 310.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 167.7 |
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 |
---|---|---|---|
V2CoO6 (mp-773310) | 0.1496 | 0.000 | 3 |
MnV2O6 (mp-777555) | 0.0995 | 0.000 | 3 |
V2FeO6 (mp-773218) | 0.0910 | 0.020 | 3 |
V2NiO6 (mp-771872) | 0.1054 | 0.000 | 3 |
MnV5O12 (mp-776190) | 0.1276 | 0.063 | 3 |
MnV4NiO12 (mp-853162) | 0.0601 | 0.004 | 4 |
V4FeNiO12 (mp-771721) | 0.1217 | 0.017 | 4 |
MnV4CrO12 (mp-771677) | 0.1321 | 0.057 | 4 |
V4FeCoO12 (mp-771474) | 0.0799 | 0.011 | 4 |
V4CoNiO12 (mp-775042) | 0.0986 | 0.000 | 4 |
CrO2 (mvc-11581) | 0.7035 | 0.351 | 2 |
VO2 (mp-777469) | 0.6718 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6895 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6333 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5549 | 0.387 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.4654 | 0.039 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.4705 | 0.229 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.4813 | 0.026 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.3961 | 0.104 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4443 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5099 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4971 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4839 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6485 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5683 | 0.001 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7456 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV Co: 3.32 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv Co O |
Final Energy/Atom-7.3465 eV |
Corrected Energy-150.9477 eV
-150.9477 eV = -132.2374 eV (uncorrected energy) - 10.2829 eV (MP Advanced Correction) - 8.4275 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)