material

LiFePO4
ID:

mp-19017
DOI:

10.17188/1193803

Tags: Lithium iron orthophosphate Li Electrode Lithium iron phosphate - nanocrystalline, plate-type Lithium iron phosphate (V) Ferrisicklerite Lithium phosphate Lithium iron phosphate(V) - olivine-like structure Lithium iron phosphate(V) Lithium iron(III) phosphate Triphylite Lithium iron phosphate(V) - C-coated Lithium iron(II) phosphate(V) (1/1/1) Lithium iron phosphate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-2.557 eV

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

Energy Above Hull / Atom
0.000 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
3.47 g/cm3

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

Decomposes To
Stable
Band Gap
3.921 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

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

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%)

X-Ray Absorption Spectra

FEFF XANES

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Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Te2W (mp-22693) <0 1 0> <1 1 0> 0.007 161.4
Te2W (mp-22693) <0 0 1> <0 1 0> 0.009 198.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.028 242.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.028 289.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.028 289.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.033 254.5
GaP (mp-2490) <1 0 0> <1 1 0> 0.035 242.1
CdS (mp-672) <1 0 1> <1 1 0> 0.036 161.4
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.045 242.1
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.047 149.0
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.047 127.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.052 231.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.055 190.9
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.057 242.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.061 139.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.067 279.5
Si (mp-149) <1 0 0> <1 1 0> 0.075 242.1
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.079 242.1
AlN (mp-661) <1 0 0> <0 1 0> 0.087 347.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.088 190.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.090 63.6
InSb (mp-20012) <1 1 1> <0 1 1> 0.091 229.9
ZnO (mp-2133) <1 1 1> <1 1 1> 0.092 257.2
Ni (mp-23) <1 0 0> <1 0 0> 0.095 254.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.096 86.8
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.097 248.3
CdTe (mp-406) <1 1 1> <0 1 1> 0.098 229.9
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.100 229.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.102 257.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.103 260.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.105 257.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.110 80.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.110 279.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.111 190.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.114 149.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.115 318.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.118 190.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.120 318.1
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.123 260.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.130 144.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.132 63.6
NaCl (mp-22862) <1 0 0> <1 1 1> 0.134 257.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.137 144.6
BN (mp-984) <1 1 0> <0 0 1> 0.138 231.4
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.138 287.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.140 144.6
Cu (mp-30) <1 0 0> <0 0 1> 0.144 260.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.148 127.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.151 242.1
GaN (mp-804) <1 0 0> <1 0 0> 0.152 254.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
185 64 45 0 0 0
64 140 53 0 0 0
45 53 173 0 0 0
0 0 0 48 0 0
0 0 0 0 40 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.7 -0.9 0 0 0
-2.7 9.2 -2.1 0 0 0
-0.9 -2.1 6.7 0 0 0
0 0 0 21 0 0
0 0 0 0 24.9 0
0 0 0 0 0 22.4
Shear Modulus GV
49 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V2SiO4 (mp-772381) 0.2285 0.000 3
Mn2SiO4 (mp-18928) 0.1567 0.000 3
Fe2SiO4 (mp-510587) 0.2077 0.000 3
Ca2GeO4 (mp-560647) 0.2266 0.000 3
Ca2SiO4 (mp-4481) 0.2014 0.000 3
LiCoPO4 (mp-18915) 0.0852 0.057 4
LiMnPO4 (mp-18997) 0.1324 0.000 4
LiMgPO4 (mp-9625) 0.1174 0.000 4
LiCuPO4 (mp-25449) 0.1297 0.035 4
LiTiPO4 (mp-504106) 0.0893 0.346 4
Fe3O4 (mp-715491) 0.7047 0.017 2
Cr3N4 (mp-1014379) 0.6968 0.105 2
Mn3N4 (mp-1080204) 0.6617 0.172 2
Cr3N4 (mp-1014358) 0.5891 0.227 2
Fe3O4 (mp-650112) 0.6947 0.060 2
Li8MnFe7(PO4)8 (mp-861717) 0.0733 0.000 5
Li4Fe3Co(PO4)4 (mp-762290) 0.0494 0.011 5
Li4MnFe3(PO4)4 (mp-767478) 0.0692 0.001 5
Li4MnFe3(PO4)4 (mp-766114) 0.0648 0.004 5
Li2MnFe(PO4)2 (mp-764639) 0.0574 0.002 5
Li3MnFeCo(PO4)3 (mp-764804) 0.1035 0.043 6
Li3MnFeCo(PO4)3 (mp-764869) 0.1097 0.032 6
Li3MnFeCo(PO4)3 (mp-764707) 0.1035 0.035 6
Li3MnFeCo(PO4)3 (mp-764870) 0.1017 0.466 6
Li3MnFeCo(PO4)3 (mp-764867) 0.0990 0.031 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.elecom.2005.04.018
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 [...]
10.1002/ejic.200501013
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
-6.8488 eV
Corrected Energy
-213.9348 eV
-213.9348 eV = -191.7661 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193799
  • 193800
  • 194331
  • 193797
  • 260570
  • 166815
  • 185308
  • 290336
  • 155635
  • 190772
  • 189057
  • 184652
  • 290334
  • 159107
  • 38209
  • 260571
  • 181342
  • 290335
  • 290719
  • 161479
  • 290339
  • 260572
  • 183874
  • 290718
  • 184863
  • 165000
  • 154117
  • 181341
  • 160776
  • 155580
  • 97764
  • 200155
  • 181272
  • 184862
  • 72545
  • 92198
  • 162282
  • 190771
  • 99860
  • 56291
  • 153699
  • 260569
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User remarks:
  • Li Electrode

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)