Final Magnetic Moment0.412 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-2.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + VO2 |
Band Gap0.541 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) | <1 0 0> | <1 1 0> | 78.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 235.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 273.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 313.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 225.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 235.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 225.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 235.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 313.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 327.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 327.0 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 214.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 273.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 273.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 163.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 272.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 327.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 272.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 163.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 163.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 225.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 258.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 281.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 313.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 182.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 167.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 225.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 218.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 313.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 218.0 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 235.0 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 214.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 313.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 281.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 281.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 272.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 272.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 327.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 163.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 163.5 |
Al (mp-134) | <1 1 1> | <1 1 0> | 313.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 225.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 182.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 163.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 218.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 163.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 337.7 |
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 |
---|---|---|---|
V2FeO6 (mp-773218) | 0.1264 | 0.020 | 3 |
V5FeO12 (mp-777454) | 0.1246 | 0.069 | 3 |
V5CuO12 (mp-777235) | 0.1822 | 0.022 | 3 |
V5CoO12 (mp-761587) | 0.1348 | 0.174 | 3 |
V2NiO6 (mp-771872) | 0.1401 | 0.000 | 3 |
MnV4NiO12 (mp-853162) | 0.0997 | 0.004 | 4 |
MnV4CrO12 (mp-771677) | 0.0961 | 0.057 | 4 |
V4FeCoO12 (mp-771474) | 0.1434 | 0.011 | 4 |
V4CoNiO12 (mp-775042) | 0.1246 | 0.000 | 4 |
MnV4CoO12 (mp-771726) | 0.1276 | 0.084 | 4 |
CrO2 (mvc-11581) | 0.7203 | 0.351 | 2 |
VO2 (mp-777469) | 0.6821 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6541 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5647 | 0.387 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.4716 | 0.039 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.4784 | 0.229 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.4761 | 0.026 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4087 | 0.104 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4604 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4998 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4905 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4798 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6421 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5625 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv O |
Final Energy/Atom-7.6517 eV |
Corrected Energy-156.2490 eV
-156.2490 eV = -137.7307 eV (uncorrected energy) - 10.0909 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)