Final Magnetic Moment0.017 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-2.625 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + Li4P2O7 + VPO4 |
Band Gap0.149 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 159.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 252.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 168.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 252.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 252.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 252.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 252.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 135.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 168.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 135.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 252.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 168.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 -1 0> | 135.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.2 |
C (mp-48) | <1 0 1> | <0 1 1> | 159.3 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 135.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.2 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 135.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 168.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 159.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 252.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 252.5 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.6202 | 0.133 | 3 |
FeSiO3 (mp-650392) | 0.6204 | 0.821 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.5822 | 0.366 | 3 |
V4Si4O13 (mp-768099) | 0.6002 | 0.159 | 3 |
MnSiO3 (mp-19528) | 0.6200 | 0.007 | 3 |
Li8V3P8O29 (mp-761774) | 0.2037 | 0.009 | 4 |
Li7V3P8O29 (mp-765369) | 0.2422 | 0.028 | 4 |
Li9V3P8O29 (mp-764191) | 0.2094 | 0.021 | 4 |
Li9V3P8O29 (mp-764129) | 0.1909 | 0.041 | 4 |
Li9Co3P8O29 (mp-585361) | 0.2249 | 0.022 | 4 |
Li2MnV(PO4)3 (mp-771376) | 0.4284 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.4711 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.4256 | 0.028 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.4124 | 0.036 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.4280 | 0.225 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5218 | 0.173 | 6 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.6496 | 3.892 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5928 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5825 | 0.059 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5874 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6584 | 0.068 | 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-6.8252 eV |
Corrected Energy-719.6958 eV
-719.6958 eV = -668.8710 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 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)