Final Magnetic Moment15.053 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-2.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + LiTi2(PO4)3 + Li3PO4 |
Band Gap1.593 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 141.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 212.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 212.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 282.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 282.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 282.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 282.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 212.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 212.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 282.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 70.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 282.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 196.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 282.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 282.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 212.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 141.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 282.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 282.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 212.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 70.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 212.1 |
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) | 0.5189 | 0.425 | 3 |
MnCrO4 (mp-769911) | 0.5252 | 0.073 | 3 |
MgCrO4 (mp-540704) | 0.5082 | 0.902 | 3 |
FeMoO4 (mp-541843) | 0.5518 | 0.399 | 3 |
MnMoO4 (mp-19081) | 0.5421 | 0.000 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.3515 | 0.041 | 4 |
Li2Fe2(PO4)3 (mp-776769) | 0.3310 | 0.030 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.3726 | 0.022 | 4 |
Li2Nb2(PO4)3 (mp-776371) | 0.3781 | 0.109 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.3773 | 0.232 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.3363 | 0.724 | 5 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.3213 | 0.240 | 5 |
Li7TiFe3(PO4)6 (mp-766055) | 0.3496 | 0.059 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3724 | 0.057 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.2861 | 0.082 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.4846 | 0.173 | 6 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4611 | 0.095 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4251 | 0.081 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4733 | 0.114 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.4662 | 1.367 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7451 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv P O |
Final Energy/Atom-6.9685 eV |
Corrected Energy-314.5724 eV
-314.5724 eV = -292.6749 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 5.0426 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)