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-2.458 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.500 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 280.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 188.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 162.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 301.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 119.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 338.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 262.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 327.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 238.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 243.0 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 297.5 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 150.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 196.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 188.2 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 267.1 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 226.3 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 150.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 225.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 263.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 298.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 119.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.3 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 267.1 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 297.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 226.0 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 237.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 263.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 238.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 238.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 119.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 280.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 226.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 226.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 196.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 243.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 226.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 196.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.3 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 196.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 243.0 |
Ag (mp-124) | <1 1 0> | <1 -1 1> | 317.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 243.0 |
GaSe (mp-1943) | <0 0 1> | <1 -1 1> | 237.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 243.0 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-781948) | 0.6565 | 0.013 | 3 |
Li2Si2O5 (mp-3552) | 0.6373 | 0.006 | 3 |
Li2Si2O5 (mp-4117) | 0.6345 | 0.000 | 3 |
LiVO3 (mp-19440) | 0.5650 | 0.000 | 3 |
VCuO3 (mp-614005) | 0.5273 | 0.081 | 3 |
LiNiPO4 (mp-762006) | 0.5614 | 0.211 | 4 |
LiFe2(PO4)2 (mp-767105) | 0.6056 | 0.047 | 4 |
LiMn2(PO4)2 (mp-767080) | 0.5323 | 0.085 | 4 |
LiCuSi2O5 (mp-756392) | 0.5741 | 0.097 | 4 |
LiMnPO4 (mp-765872) | 0.4759 | 0.068 | 4 |
Al12Si12Ag16S5O48 (mp-677726) | 0.7290 | 0.106 | 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-6.7497 eV |
Corrected Energy-211.1600 eV
-211.1600 eV = -188.9914 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)