Final Magnetic Moment0.528 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.614 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li6V3P8O29 + Li11V8(PO4)12 + LiMnPO4 + Li3PO4 |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 194.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 135.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 194.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 135.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 194.3 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.5742 | 0.000 | 3 |
Cr3InO8 (mp-569317) | 0.5736 | 0.104 | 3 |
Li2Ge7O15 (mp-5832) | 0.5819 | 0.028 | 3 |
Ni7(PO4)6 (mp-32385) | 0.5043 | 0.102 | 3 |
Ni(GeO3)2 (mvc-8391) | 0.5826 | 0.285 | 3 |
Li3Ti2(PO4)3 (mp-781803) | 0.4395 | 0.062 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.4316 | 0.063 | 4 |
Li2Mn2P2O9 (mp-762720) | 0.4214 | 0.076 | 4 |
Li3Cr2(PO4)3 (mp-31681) | 0.4202 | 0.042 | 4 |
LiNi2(PO4)3 (mp-697786) | 0.4312 | 0.278 | 4 |
CrO2 (mvc-11581) | 0.6738 | 0.166 | 2 |
VO2 (mp-777469) | 0.6359 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6286 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5933 | 0.281 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.4975 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4797 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.4778 | 0.045 | 5 |
Li3MnV(PO4)3 (mp-779860) | 0.2630 | 0.272 | 5 |
Li3MnV(PO4)3 (mp-779802) | 0.2714 | 0.173 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6021 | 0.173 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5972 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5827 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5425 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5953 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6050 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-7.0018 eV |
Corrected Energy-607.3094 eV
-607.3094 eV = -560.1458 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4537 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)