Final Magnetic Moment0.008 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-1.763 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.795 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 165.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 165.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 165.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 165.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 176.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 165.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 176.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 176.6 |
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 |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.4249 | 0.000 | 3 |
Zn2SiO4 (mp-1020594) | 0.4242 | 0.010 | 3 |
Zn2SiO4 (mp-1020636) | 0.3995 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.3084 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.4031 | 0.000 | 3 |
LiFePO4 (mp-694615) | 0.1210 | 0.556 | 4 |
LiCrPO4 (mp-773799) | 0.1413 | 0.070 | 4 |
LiNiPO4 (mp-705448) | 0.1014 | 0.223 | 4 |
LiCuPO4 (mp-759346) | 0.1213 | 0.051 | 4 |
LiMnPO4 (mp-540108) | 0.1502 | 0.737 | 4 |
Ge3N4 (mp-672289) | 0.7353 | 0.000 | 2 |
Si3N4 (mp-2245) | 0.7320 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.5855 | 0.562 | 2 |
CN2 (mp-1077595) | 0.6830 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.7091 | 0.119 | 2 |
Li4Fe3P3O12F (mp-762712) | 0.6596 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5840 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6334 | 0.000 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.6238 | 0.046 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6128 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6093 | 0.003 | 6 |
C (mp-568410) | 0.6094 | 0.507 | 1 |
C (mp-1008374) | 0.7174 | 0.437 | 1 |
Explore more synthesis descriptions for materials of composition LiFePO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.0542 eV |
Corrected Energy-766.7475 eV
-766.7475 eV = -678.0729 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction) - 43.7280 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)