Final Magnetic Moment4.015 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-2.501 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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 Gap3.473 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 -1> | 242.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 121.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 207.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 138.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 138.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 138.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 69.1 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 242.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 242.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.4 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 242.1 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 242.1 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 242.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 138.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 192.5 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 207.3 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 242.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 207.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 207.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 -1> | 180.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 276.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 192.5 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 121.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 207.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 138.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 276.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 138.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 121.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 138.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 207.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 138.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 -1> | 180.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 -1> | 180.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 276.4 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 121.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 276.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 276.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 192.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 276.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 138.2 |
C (mp-48) | <1 1 1> | <1 0 -1> | 242.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 207.3 |
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-779477) | 0.4135 | 0.026 | 3 |
Na2Ti2O5 (mp-760979) | 0.6313 | 0.031 | 3 |
Na2Ti2O5 (mp-779729) | 0.5331 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.4433 | 0.031 | 3 |
Na2V2O5 (mp-764595) | 0.4988 | 0.093 | 3 |
LiNiPO4 (mp-766646) | 0.3010 | 0.068 | 4 |
LiNiPO4 (mp-766645) | 0.2872 | 0.075 | 4 |
LiMnPO4 (mp-761542) | 0.3218 | 0.052 | 4 |
LiMnPO4 (mp-761538) | 0.2273 | 0.054 | 4 |
LiCuPO4 (mp-759823) | 0.3096 | 0.081 | 4 |
Li3CoPCO7 (mp-771592) | 0.7221 | 0.039 | 5 |
Li3BePCO7 (mp-771341) | 0.6734 | 0.051 | 5 |
Li3TlPCO7 (mp-771334) | 0.7104 | 0.110 | 5 |
Li3MnPCO7 (mp-763832) | 0.7299 | 0.049 | 5 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.7163 | 0.036 | 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-6.7931 eV |
Corrected Energy-637.1242 eV
-637.1242 eV = -570.6183 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)