Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.341 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 193.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 77.1 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 264.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 338.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 229.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 193.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 300.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 264.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 175.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 270.9 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 264.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 58.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 116.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 180.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 274.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 300.8 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 264.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 284.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 193.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 154.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 175.5 |
GaSe (mp-1943) | <1 0 0> | <1 -1 0> | 264.1 |
BN (mp-984) | <1 0 0> | <1 1 1> | 75.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 234.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.2 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 274.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 306.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 306.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 300.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 240.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 221.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 221.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 295.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 306.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 175.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 175.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 270.9 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 306.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 306.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 229.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 116.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 300.8 |
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 |
---|---|---|---|
TiPN3 (mp-989613) | 0.6655 | 0.029 | 3 |
V3(PO4)2 (mp-770844) | 0.7157 | 0.073 | 3 |
Mn3(PO4)2 (mp-770563) | 0.7384 | 0.015 | 3 |
Fe3(PO4)2 (mp-636647) | 0.7095 | 0.000 | 3 |
Ni3(PO4)2 (mp-771911) | 0.6915 | 0.192 | 3 |
LiMnPO4 (mp-861545) | 0.2185 | 0.055 | 4 |
LiMnSiO4 (mp-780196) | 0.5128 | 0.502 | 4 |
LiVSiO4 (mp-767787) | 0.4911 | 0.090 | 4 |
LiFeSiO4 (mp-762655) | 0.5257 | 0.079 | 4 |
LiNiPO4 (mp-767997) | 0.3924 | 0.066 | 4 |
LiFe3SiPO8 (mp-743761) | 0.5909 | 0.221 | 5 |
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-6.7921 eV |
Corrected Energy-212.3483 eV
-212.3483 eV = -190.1796 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)