Final Magnetic Moment6.000 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-2.641 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li6V3P8O29 + 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 311.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 311.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 311.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 62.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 249.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 187.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 187.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 311.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 187.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 311.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 62.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 249.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 62.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 187.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 311.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 311.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 62.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 249.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 249.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 249.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 249.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 311.7 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 311.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 187.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 187.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 187.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 311.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 311.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 311.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 311.7 |
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 |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.4285 | 0.075 | 3 |
MnCrO4 (mp-769911) | 0.4302 | 0.071 | 3 |
MgCrO4 (mp-540704) | 0.4177 | 0.902 | 3 |
CdSiO3 (mp-776023) | 0.4311 | 0.027 | 3 |
CrPO4 (mp-19401) | 0.4239 | 0.000 | 3 |
Li3Co2(PO4)3 (mp-775012) | 0.1622 | 0.065 | 4 |
Li3Cr2(PO4)3 (mp-31706) | 0.1010 | 0.000 | 4 |
Li3Fe2(PO4)3 (mp-19430) | 0.0736 | 0.005 | 4 |
Li3Mn2(PO4)3 (mp-31938) | 0.0994 | 0.038 | 4 |
Li3Ti2(PO4)3 (mp-26883) | 0.0847 | 0.059 | 4 |
CrO2 (mvc-11581) | 0.7322 | 0.166 | 2 |
VO2 (mp-777469) | 0.6368 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6523 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.5393 | 0.281 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.1199 | 0.023 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.1937 | 0.039 | 5 |
Li6MnV3(PO4)6 (mp-779201) | 0.1530 | 0.021 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.1230 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.1517 | 0.040 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5830 | 0.081 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5807 | 0.195 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5891 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3909 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4374 | 0.020 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7167 | 0.002 | 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-7.0306 eV |
Corrected Energy-304.8061 eV
-304.8061 eV = -281.2254 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7257 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)