Final Magnetic Moment0.001 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-2.529 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + VP2O7 + LiPO3 + O2 |
Band Gap0.656 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 139.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 139.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 139.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 139.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 166.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 139.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.0 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 139.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 139.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 139.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 166.0 |
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 |
---|---|---|---|
SnP2O7 (mvc-5322) | 0.4790 | 0.111 | 3 |
Mn7Cr12O48 (mp-774029) | 0.4537 | 0.078 | 3 |
Cr(PO3)3 (mp-31690) | 0.4664 | 0.132 | 3 |
CrP2O7 (mp-540267) | 0.4804 | 0.198 | 3 |
NiP2O7 (mp-540273) | 0.4691 | 0.227 | 3 |
Li3V3P8O29 (mp-766675) | 0.1283 | 0.054 | 4 |
Li3V3P8O29 (mp-762966) | 0.1046 | 0.054 | 4 |
Li3V3P8O29 (mp-762965) | 0.1281 | 0.056 | 4 |
Li3V3P8O29 (mp-762960) | 0.0930 | 0.051 | 4 |
Li3V3P8O29 (mp-762951) | 0.1237 | 0.048 | 4 |
Cr19O48 (mp-850874) | 0.4396 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.4547 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6457 | 0.142 | 2 |
LiBS4(ClO3)4 (mp-555090) | 0.6304 | 0.005 | 5 |
MgVFeMo3O14 (mp-705896) | 0.6454 | 0.124 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5858 | 0.061 | 5 |
SnP4H8N2O13 (mp-603633) | 0.4539 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5488 | 0.026 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.6060 | 0.039 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6097 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.5636 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6346 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.4786 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5909 | 0.050 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.0490 eV |
Corrected Energy-656.2613 eV
Uncorrected energy = -606.2153 eV
Composition-based energy adjustment (-0.687 eV/atom x 58.0 atoms) = -39.8460 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -656.2613 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)