Final Magnetic Moment0.177 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-2.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li11V8(PO4)12 + Li6V3P8O29 + LiMnPO4 + Li3PO4 |
Band Gap0.530 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 161.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 222.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 222.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 222.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 217.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 161.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 222.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 161.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 296.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 217.5 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 108.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 222.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 222.7 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 108.7 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 108.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 222.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 296.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 222.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 161.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 296.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 222.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 222.7 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 146.8 |
C (mp-48) | <1 0 1> | <1 0 -1> | 217.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 296.9 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 296.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 222.7 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 161.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 217.5 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 222.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 161.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 222.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 217.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 296.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 222.7 |
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 |
---|---|---|---|
CaTcN3 (mp-989634) | 0.5975 | 0.012 | 3 |
Mn2PO5 (mp-771449) | 0.5545 | 1.293 | 3 |
CdGeO3 (mp-2951) | 0.6011 | 0.001 | 3 |
Li2Cr2O7 (mp-770745) | 0.5981 | 0.068 | 3 |
VSiO3 (mp-769952) | 0.5852 | 0.019 | 3 |
LiCu4(PO4)3 (mp-761193) | 0.3752 | 0.084 | 4 |
Li3Ti2(PO4)3 (mp-758287) | 0.3391 | 0.098 | 4 |
Li3Ni2(PO4)3 (mp-504123) | 0.3788 | 0.072 | 4 |
Na3Fe2(MoO4)3 (mp-560526) | 0.3371 | 0.219 | 4 |
Na3In2(AsO4)3 (mp-22804) | 0.4199 | 0.000 | 4 |
Li6MnV3(PO4)6 (mp-764970) | 0.0473 | 0.204 | 5 |
Li6MnV3(PO4)6 (mp-764856) | 0.0751 | 0.168 | 5 |
Li6MnV3(PO4)6 (mp-764485) | 0.0505 | 0.114 | 5 |
Li3MnV(PO4)3 (mp-779239) | 0.0950 | 0.062 | 5 |
Li6MnV3(PO4)6 (mp-779407) | 0.1082 | 0.122 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6769 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6844 | 0.080 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5676 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6459 | 0.031 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6586 | 0.778 | 6 |
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-6.9461 eV |
Corrected Energy-602.8522 eV
-602.8522 eV = -555.6886 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)