Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.459 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.481 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.119 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 354.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 197.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 275.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 78.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 248.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 157.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 78.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 275.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 315.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 197.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 248.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 236.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 275.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 354.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 248.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 315.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 183.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 197.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 197.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 315.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 275.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 315.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 354.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 197.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 315.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 354.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 315.3 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.4849 | 0.141 | 3 |
Na2Ti2O5 (mp-760979) | 0.5020 | 0.031 | 3 |
Na2Ti2O5 (mp-779729) | 0.4877 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.5329 | 0.031 | 3 |
Zn3(PO4)2 (mp-553958) | 0.5621 | 0.026 | 3 |
LiCuPO4 (mp-758497) | 0.4471 | 0.081 | 4 |
Li2CuP2O7 (mp-758486) | 0.3859 | 0.070 | 4 |
NaCoPO4 (mp-683773) | 0.4476 | 0.038 | 4 |
LiNi4(PO4)3 (mp-761496) | 0.4176 | 0.199 | 4 |
LiNiPO4 (mp-762160) | 0.3177 | 0.186 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.5699 | 0.043 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.6019 | 0.004 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.5924 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.5901 | 0.033 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.5791 | 0.043 | 5 |
Li12CrFe3P4(CO7)4 (mp-767748) | 0.7385 | 0.689 | 6 |
Li12Cr3FeP4(CO7)4 (mp-767736) | 0.7231 | 1.091 | 6 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.7125 | 0.056 | 6 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.7062 | 0.062 | 6 |
Li6CrFeP2(CO7)2 (mp-767286) | 0.7299 | 0.930 | 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-6.3677 eV |
Corrected Energy-400.9267 eV
-400.9267 eV = -356.5894 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 21.8640 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)