Final Magnetic Moment4.001 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-2.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.552 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 189.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 230.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 94.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 47.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 235.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 282.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 230.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 235.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 94.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 230.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 282.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 115.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 235.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 235.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 47.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 115.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 141.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 329.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 141.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.3 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 235.4 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 235.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 282.5 |
Al (mp-134) | <1 1 0> | <0 1 1> | 115.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 329.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 141.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 47.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 94.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 141.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 230.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 141.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 230.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 235.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 141.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 141.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 282.5 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.4604 | 0.016 | 3 |
Li2SO4 (mp-558382) | 0.2430 | 0.055 | 3 |
Na2CrO4 (mp-18779) | 0.4083 | 0.000 | 3 |
Na2FeO4 (mp-19044) | 0.4247 | 0.062 | 3 |
Mn(AgO2)2 (mp-554049) | 0.4401 | 0.185 | 3 |
LiNiPO4 (mp-861615) | 0.1145 | 0.011 | 4 |
LiFePO4 (mp-18951) | 0.0740 | 0.016 | 4 |
LiCoPO4 (mp-31540) | 0.1114 | 0.037 | 4 |
LiNiPO4 (mp-32324) | 0.1407 | 0.009 | 4 |
LiFePO4 (mp-585244) | 0.0611 | 0.016 | 4 |
Al2O3 (mp-7048) | 0.7123 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6943 | 0.000 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.3820 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.3767 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.3715 | 0.219 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5286 | 0.077 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.5203 | 0.510 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6575 | 0.008 | 6 |
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-6.8318 eV |
Corrected Energy-640.3732 eV
-640.3732 eV = -573.8673 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)