Final Magnetic Moment0.000 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-2.849 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti2(PO4)3 + LiTiPO5 + Li3PO4 + P |
Band Gap0.001 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 264.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 264.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 264.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 264.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 264.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 264.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 264.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 264.4 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 264.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 264.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 264.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 193.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 132.2 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.4858 | 0.038 | 3 |
MgSiO3 (mp-557803) | 0.5105 | 0.031 | 3 |
Na2W2O7 (mp-25800) | 0.4891 | 0.021 | 3 |
MgSiO3 (mp-1020124) | 0.4845 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.4812 | 0.039 | 3 |
Li3Mn2(PO4)3 (mp-850909) | 0.2880 | 0.057 | 4 |
Li3Cr2(PO4)3 (mp-780151) | 0.2739 | 0.082 | 4 |
Li3CrP2O9 (mp-850889) | 0.3499 | 0.087 | 4 |
Li3Fe2(PO4)3 (mp-762846) | 0.2532 | 0.214 | 4 |
Li3Fe3(PO4)4 (mp-31828) | 0.3533 | 0.070 | 4 |
CrO2 (mvc-11581) | 0.6686 | 0.166 | 2 |
VO2 (mvc-5310) | 0.6992 | 0.254 | 2 |
VO2 (mp-777469) | 0.6924 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6320 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6235 | 0.281 | 2 |
K4Li5Ti8(PO5)8 (mp-766028) | 0.4268 | 0.041 | 5 |
Li3MnV(PO4)3 (mp-779876) | 0.4232 | 0.219 | 5 |
LiCrPO4F (mp-770575) | 0.3846 | 0.054 | 5 |
K2LiTi2(AsO5)2 (mp-772826) | 0.4164 | 0.107 | 5 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.4281 | 0.056 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.5604 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.5667 | 0.045 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5083 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4674 | 0.331 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5721 | 0.072 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.4419 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.2839 eV |
Corrected Energy-616.4222 eV
-616.4222 eV = -582.7123 eV (uncorrected energy) - 33.7099 eV (MP Anion 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)