Final Magnetic Moment4.000 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-2.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.039 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 MauguinP2 [3] |
HallP 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 167.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 131.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 165.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 134.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 167.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 132.2 |
SiC (mp-7631) | <1 1 0> | <1 1 -1> | 167.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 100.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 100.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 -1> | 167.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 132.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 262.8 |
Si (mp-149) | <1 1 0> | <1 1 -1> | 167.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 165.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 -1> | 167.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 262.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 262.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 100.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 131.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 -1> | 167.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 165.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 131.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 165.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 131.4 |
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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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-6.7551 eV |
Corrected Energy-633.9327 eV
-633.9327 eV = -567.4268 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 32.7960 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)