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 OrderingNM |
Formation Energy / Atom-2.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgMoO4 + Mg3V2O8 |
Band Gap2.786 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 180.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 107.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 185.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 107.2 |
Au (mp-81) | <1 1 1> | <0 1 0> | 180.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 107.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 180.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 185.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 180.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 185.3 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 180.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 107.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 180.9 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.5827 | 0.102 | 3 |
V2CoO6 (mp-622217) | 0.5849 | 0.021 | 3 |
V2NiO6 (mp-32382) | 0.5685 | 0.019 | 3 |
V2Co2O7 (mp-547693) | 0.6094 | 0.164 | 3 |
V2Co2O7 (mp-622282) | 0.6123 | 0.164 | 3 |
Li3Fe2(PO4)3 (mp-853256) | 0.5782 | 0.012 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.5752 | 0.063 | 4 |
NaMg2V3O10 (mp-647285) | 0.5304 | 0.000 | 4 |
ZnGe2WO6 (mvc-8407) | 0.5278 | 0.148 | 4 |
NaCo2P2O9 (mp-1094138) | 0.5747 | 0.091 | 4 |
VO2 (mp-777469) | 0.7001 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7000 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6776 | 0.387 | 2 |
ZnCoNiP2O9 (mvc-8275) | 0.6400 | 0.237 | 5 |
Li6MnV3(PO4)6 (mp-764655) | 0.6336 | 0.098 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.6334 | 0.028 | 5 |
NaVCSO7 (mp-772693) | 0.6392 | 0.082 | 5 |
LiV2P2HO9 (mp-779393) | 0.6184 | 0.077 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6369 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6929 | 0.114 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6353 | 0.000 | 6 |
NaAl6Fe3Si6B3O30F (mp-24954) | 0.7205 | 0.020 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv V_pv Mo_pv O |
Final Energy/Atom-6.8191 eV |
Corrected Energy-1152.8431 eV
-1152.8431 eV = -1022.8672 eV (uncorrected energy) - 67.4198 eV (MP Anion Correction) - 62.5560 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)