Final Magnetic Moment12.973 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-2.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + LiTi2(PO4)3 + LiFePO4 + Li3PO4 |
Band Gap1.065 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 269.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 202.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 269.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 202.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 67.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 202.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 202.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 202.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 269.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 67.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 202.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 269.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 67.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 269.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 269.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 202.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 269.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 67.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 67.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 269.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 269.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 192.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 67.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 67.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 269.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 269.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 67.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 269.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 269.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 202.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 67.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 269.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 269.5 |
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) | 0.4954 | 0.425 | 3 |
MnCrO4 (mp-769911) | 0.5383 | 0.073 | 3 |
MgCrO4 (mp-540704) | 0.5177 | 0.902 | 3 |
VInO4 (mp-541501) | 0.5502 | 0.020 | 3 |
MnMoO4 (mp-19081) | 0.5529 | 0.000 | 3 |
Li3Cr2(PO4)3 (mp-851278) | 0.3586 | 0.009 | 4 |
Li2Nb2(PO4)3 (mp-776371) | 0.3655 | 0.109 | 4 |
Li3Fe2(PO4)3 (mp-762728) | 0.3726 | 0.003 | 4 |
Li3V2(PO4)3 (mp-778305) | 0.3583 | 0.134 | 4 |
Li3Ti2(PO4)3 (mp-776625) | 0.3795 | 0.059 | 4 |
MoO2 (mvc-6944) | 0.6946 | 0.281 | 2 |
Li7CrFe3(PO4)6 (mp-765435) | 0.3347 | 0.724 | 5 |
Li8TiMn3(PO4)6 (mp-780178) | 0.3496 | 0.077 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.3447 | 1.539 | 5 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.3525 | 0.240 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.2661 | 0.082 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5534 | 0.173 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5542 | 0.080 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4712 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5165 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5533 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6647 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv P O |
Final Energy/Atom-6.8582 eV |
Corrected Energy-306.2413 eV
-306.2413 eV = -281.1874 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.1990 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)