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-2.473 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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 Gap3.569 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 MauguinI4 [82] |
HallI 4 |
Point Group1 |
Crystal Systemtetragonal |
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 0 0> | 202.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 285.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 121.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 95.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 223.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 223.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 161.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 134.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 283.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 223.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 223.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 323.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 161.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 171.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 121.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 283.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 171.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 268.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 323.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 323.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 285.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 134.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 242.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 223.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 323.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 121.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 313.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 268.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 133.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 313.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.30892 | 0.16118 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.16184 | 0.30892 | 0.00000 |
0.18928 | -0.19001 | 0.00000 | 0.00000 | 0.00000 | 0.26610 |
Piezoelectric Modulus ‖eij‖max0.37781 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-1.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.68 | -0.00 | -0.00 |
-0.00 | 2.69 | 0.00 |
-0.00 | 0.00 | 2.86 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.32 | -0.00 | -0.00 |
-0.00 | 6.34 | 0.00 |
-0.00 | 0.00 | 5.37 |
Polycrystalline dielectric constant
εpoly∞
2.75
|
Polycrystalline dielectric constant
εpoly
6.01
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.3806 | 0.018 | 3 |
Zn2SiO4 (mp-556163) | 0.5043 | 0.026 | 3 |
Zn2SiO4 (mp-1020721) | 0.4035 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4598 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.3136 | 0.000 | 3 |
LiCuPO4 (mp-758955) | 0.2542 | 0.079 | 4 |
LiMnPO4 (mp-861558) | 0.2529 | 0.440 | 4 |
LiNiPO4 (mp-762166) | 0.2661 | 0.167 | 4 |
LiMnPO4 (mp-765859) | 0.0891 | 0.075 | 4 |
LiFePO4 (mp-761461) | 0.2334 | 0.045 | 4 |
SiC2 (mp-1019097) | 0.6658 | 0.562 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.4845 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.4814 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6361 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6514 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6468 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6943 | 0.003 | 6 |
C (mp-568410) | 0.6713 | 0.507 | 1 |
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-6.7648 eV |
Corrected Energy-105.7921 eV
-105.7921 eV = -94.7077 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
|
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)