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-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.460 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 221.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 261.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 261.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 295.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 261.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 271.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 261.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 261.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 147.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 295.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 156.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 261.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 221.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 221.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 295.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 147.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 208.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 271.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 271.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 208.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 261.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 221.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 271.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 208.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 147.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 261.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 208.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 221.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 221.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 221.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 90.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 271.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 261.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 261.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 261.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 156.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 271.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 295.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 271.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.16910 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16910 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16910 |
Piezoelectric Modulus ‖eij‖max0.16910 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.65 | 0.00 | 0.00 |
0.00 | 2.65 | 0.00 |
0.00 | 0.00 | 2.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.83 | 0.00 | 0.00 |
0.00 | 7.83 | 0.00 |
0.00 | 0.00 | 7.83 |
Polycrystalline dielectric constant
εpoly∞
2.65
|
Polycrystalline dielectric constant
εpoly
7.83
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCN2 (mp-29826) | 0.6934 | 0.000 | 3 |
Zn4B2O7 (mp-686042) | 0.6930 | 0.089 | 3 |
BHO2 (mp-721851) | 0.5490 | 0.006 | 3 |
LiVSiO4 (mp-767784) | 0.1937 | 0.084 | 4 |
LiFeSiO4 (mp-761409) | 0.2458 | 0.044 | 4 |
LiCoPO4 (mp-767332) | 0.3624 | 0.050 | 4 |
LiMnPO4 (mp-766734) | 0.0927 | 0.100 | 4 |
LiVSiO4 (mp-767097) | 0.3739 | 0.079 | 4 |
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-6.7577 eV |
Corrected Energy-211.3833 eV
-211.3833 eV = -189.2147 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)