material

LiFePO4

ID:

mp-761474

DOI:

10.17188/1292000


Material Details

Final Magnetic Moment
16.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.537 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 eV

The 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.

Density
2.88 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiFePO4
Band Gap
3.523 eV

In 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.

Space Group

Hermann Mauguin
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 1 1> <0 0 1> 0.004 211.1
Al (mp-134) <1 0 0> <0 1 0> 0.006 211.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.006 106.0
GaAs (mp-2534) <1 0 0> <0 1 0> 0.006 264.9
Ge (mp-32) <1 0 0> <0 1 0> 0.007 264.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.008 211.9
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.009 190.8
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.010 264.9
Ag (mp-124) <1 1 1> <0 0 1> 0.013 211.1
C (mp-48) <1 1 0> <1 1 0> 0.015 265.5
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.015 264.9
GaN (mp-804) <1 0 1> <0 1 1> 0.018 190.8
GaN (mp-804) <0 0 1> <1 1 1> 0.020 285.7
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.020 318.0
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.021 190.8
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.021 264.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.027 316.7
C (mp-48) <1 0 1> <0 1 1> 0.029 318.0
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.031 70.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.031 140.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.033 316.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.038 175.9
Cu (mp-30) <1 0 0> <0 1 0> 0.045 53.0
Ni (mp-23) <1 0 0> <0 1 0> 0.046 211.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.047 316.7
TiO2 (mp-390) <1 0 1> <0 1 0> 0.049 158.9
Mg (mp-153) <1 0 1> <0 1 1> 0.052 190.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.054 175.9
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.057 254.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.058 281.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.058 316.7
C (mp-48) <1 0 0> <0 1 1> 0.060 190.8
C (mp-66) <1 1 0> <0 1 1> 0.063 127.2
CdS (mp-672) <1 1 0> <0 0 1> 0.064 246.3
SiC (mp-7631) <1 0 0> <0 1 1> 0.066 190.8
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.074 264.9
TePb (mp-19717) <1 0 0> <0 1 0> 0.078 211.9
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.078 254.4
BN (mp-984) <1 1 0> <1 1 0> 0.079 265.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.081 211.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.082 212.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.083 175.9
TiO2 (mp-390) <1 1 0> <0 1 1> 0.085 318.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.094 175.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.098 281.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.099 237.4
BN (mp-984) <0 0 1> <0 0 1> 0.102 175.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.109 318.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.110 140.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.114 106.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 50 46 0 0 0
50 89 34 0 0 0
46 34 85 0 0 0
0 0 0 18 0 0
0 0 0 0 29 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
21.8 -9 -8.1 0 0 0
-9 17 -2 0 0 0
-8.1 -2 17 0 0 0
0 0 0 54.9 0 0
0 0 0 0 34.3 0
0 0 0 0 0 30.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn2SiO4 (mp-3789) 0.4021 0.000 3
Li2CrO4 (mp-24920) 0.4014 0.000 3
Zn2SiO4 (mp-1020594) 0.3302 0.010 3
Li2SO4 (mp-4556) 0.2774 0.000 3
Li2BeF4 (mp-4622) 0.3763 0.000 3
LiMnPO4 (mp-861484) 0.1045 0.014 4
LiCuPO4 (mp-758616) 0.0903 0.056 4
LiFePO4 (mp-540123) 0.1057 0.011 4
LiCoPO4 (mp-761727) 0.1011 0.007 4
LiFePO4 (mp-761484) 0.1301 0.013 4
CuS2 (mp-684604) 0.7379 0.101 2
BN (mp-1077506) 0.7264 0.301 2
SiC2 (mp-1019097) 0.5665 0.565 2
CN2 (mp-1077595) 0.6888 0.697 2
Ti3N4 (mp-1080190) 0.7243 0.121 2
Li4Mn3P3O12F (mp-762779) 0.6379 0.074 5
Li4Fe3P3O12F (mp-762712) 0.6226 0.060 5
Li4Ga3Si3IO12 (mp-557112) 0.5305 0.000 5
Li4Ga3Si3ClO12 (mp-554203) 0.5871 0.000 5
Li4Ga3Si3BrO12 (mp-556649) 0.5647 0.000 5
Na2Li2Al3Si3ClO12 (mp-43030) 0.6387 0.004 6
C (mp-568410) 0.6098 0.505 1
C (mp-1008374) 0.7036 0.436 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

LiFePO4 was prepared by solid-state reaction of a 1:1:1 (molar ratio) mixture of iron(II) oxalate, ammonium di-hydrogen phosphate, and lithium carbonate. The precursors were mixed by ball milling in a [...]
Lithium iron phosphate was obtained as follows: FeC2O42H2O (1.80 g; Fluka), (NH4)2HPO4 (1.32 g; Fluka), LiC5H7O2 (1.60 g; Strem Chemicals), and H2C2O42H2O (8 g; Fluka) were ball-milled in a Retsch m [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiFePO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Li_sv Fe_pv P O
Final Energy/Atom
-6.8185 eV
Corrected Energy
-213.0877 eV
-213.0877 eV = -190.9191 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)