LiFePO4

High-Entropy Materials HEA

MP-ID: mp-772146 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula

LiFePO4

MP-ID

mp-772146

Elements

Sites

Density

2.5183

g/cm³

Volume

1,248.30

Å³

Cell a

10.6516

Cell b

10.6516

Cell c

12.7046

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_422

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.24	4.6123	11.3	(2,0,-2,0)
20.49	4.3354	1.1	(2,0,-2,1)
23.84	3.7322	100.0	(2,0,-2,2)
33.66	2.6629	2.5	(4,-2,-2,0)
33.66	2.6629	1.3	(2,2,-4,0)
34.28	2.6159	2.6	(2,-2,0,4)
34.28	2.6159	5.1	(2,0,-2,4)
34.41	2.6063	1.9	(4,-2,-2,1)
36.59	2.4558	1.7	(4,-2,-2,2)
39.06	2.3061	8.5	(4,0,-4,0)
41.67	2.1677	1.5	(4,0,-4,2)
42.70	2.1174	1.1	(0,0,0,6)
44.39	2.0406	19.1	(4,-2,-2,4)
44.75	2.0253	2.6	(4,0,-4,3)
49.59	1.8383	2.2	(4,-2,-2,5)
53.02	1.7271	1.9	(6,-2,-4,1)
54.32	1.6889	1.6	(2,0,-2,7)
54.59	1.6811	6.7	(6,-2,-4,2)
54.59	1.6811	3.4	(4,2,-6,2)
57.14	1.6120	1.3	(6,-2,-4,3)
59.24	1.5597	11.3	(4,0,-4,6)
60.59	1.5282	1.8	(6,-4,-2,4)
60.59	1.5282	3.6	(6,-2,-4,4)
61.78	1.5016	1.9	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

-2.41090

eV/atom

Energy/atom

-7.49465

eV/atom

Energy above Hull

0.0690

eV/atom

Uncorrected Energy

-6.7798

eV/atom

Volume/atom

14.86

Å³

c/a Ratio

1.1927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

48.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.3550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9383

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadosmm aaaebczi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772146

Reference Citation

The crystal structure and related material properties of LiFePO4 were obtained from the Materials Project database (MP-ID: mp-772146, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65159487
_cell_length_b   10.65159487
_cell_length_c   12.70458500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePO4
_chemical_formula_sum   'Li12 Fe12 P12 O48'
_cell_volume   1248.30402534
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.50000000  0.00749100  1.0
  Li  Li1  1  0.00000000  0.50000000  0.65917600  1.0
  Li  Li2  1  0.00000000  0.50000000  0.33333300  1.0
  Li  Li3  1  0.00000000  0.00000000  0.16666700  1.0
  Li  Li4  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li5  1  0.00000000  0.00000000  0.83333300  1.0
  Li  Li6  1  0.50000000  0.50000000  0.34082400  1.0
  Li  Li7  1  0.50000000  0.50000000  0.66666700  1.0
  Li  Li8  1  0.50000000  0.50000000  0.99250900  1.0
  Li  Li9  1  0.50000000  0.00000000  0.32584200  1.0
  Li  Li10  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li11  1  0.50000000  0.00000000  0.67415800  1.0
  Fe  Fe12  1  0.00000000  0.74738800  0.83333300  1.0
  Fe  Fe13  1  0.00000000  0.25261200  0.83333300  1.0
  Fe  Fe14  1  0.24781200  0.75218800  0.16666700  1.0
  Fe  Fe15  1  0.24781200  0.49562400  0.50000000  1.0
  Fe  Fe16  1  0.50437600  0.75218800  0.83333300  1.0
  Fe  Fe17  1  0.25261200  0.25261200  0.16666700  1.0
  Fe  Fe18  1  0.25261200  0.00000000  0.50000000  1.0
  Fe  Fe19  1  0.74738800  0.74738800  0.16666700  1.0
  Fe  Fe20  1  0.49562400  0.24781200  0.83333300  1.0
  Fe  Fe21  1  0.75218800  0.50437600  0.50000000  1.0
  Fe  Fe22  1  0.75218800  0.24781200  0.16666700  1.0
  Fe  Fe23  1  0.74738800  0.00000000  0.50000000  1.0
  P  P24  1  0.00000000  0.75682300  0.33333300  1.0
  P  P25  1  0.24785400  0.75214600  0.66666700  1.0
  P  P26  1  0.00000000  0.24317700  0.33333300  1.0
  P  P27  1  0.24785400  0.49570700  0.00000000  1.0
  P  P28  1  0.24317700  0.24317700  0.66666700  1.0
  P  P29  1  0.50429300  0.75214600  0.33333300  1.0
  P  P30  1  0.24317700  0.00000000  0.00000000  1.0
  P  P31  1  0.49570700  0.24785400  0.33333300  1.0
  P  P32  1  0.75682300  0.75682300  0.66666700  1.0
  P  P33  1  0.75214600  0.50429300  0.00000000  1.0
  P  P34  1  0.75214600  0.24785400  0.66666700  1.0
  P  P35  1  0.75682300  0.00000000  0.00000000  1.0
  O  O36  1  0.06560000  0.87614700  0.41951500  1.0
  O  O37  1  0.12385300  0.93440000  0.91381800  1.0
  O  O38  1  0.10443000  0.69981000  0.72854500  1.0
  O  O39  1  0.11137300  0.71914700  0.28404900  1.0
  O  O40  1  0.28085300  0.88862700  0.04928400  1.0
  O  O41  1  0.30019000  0.89557000  0.60478900  1.0
  O  O42  1  0.20452100  0.62088600  0.59289100  1.0
  O  O43  1  0.10443000  0.40462100  0.93812200  1.0
  O  O44  1  0.20452100  0.58363500  0.07377600  1.0
  O  O45  1  0.11137300  0.39222600  0.38261700  1.0
  O  O46  1  0.06560000  0.18945300  0.24715200  1.0
  O  O47  1  0.37911400  0.79547900  0.74044200  1.0
  O  O48  1  0.41636500  0.79547900  0.25955800  1.0
  O  O49  1  0.12385300  0.18945300  0.75284800  1.0
  O  O50  1  0.28085300  0.39222600  0.61738300  1.0
  O  O51  1  0.37911400  0.58363500  0.92622400  1.0
  O  O52  1  0.30019000  0.40462100  0.06187800  1.0
  O  O53  1  0.41636500  0.62088600  0.40710900  1.0
  O  O54  1  0.18945300  0.12385300  0.58048500  1.0
  O  O55  1  0.18945300  0.06560000  0.08618200  1.0
  O  O56  1  0.59537900  0.89557000  0.39521100  1.0
  O  O57  1  0.60777400  0.88862700  0.95071600  1.0
  O  O58  1  0.60777400  0.71914700  0.71595100  1.0
  O  O59  1  0.40462100  0.30019000  0.27145500  1.0
  O  O60  1  0.59537900  0.69981000  0.27145500  1.0
  O  O61  1  0.39222600  0.28085300  0.71595100  1.0
  O  O62  1  0.39222600  0.11137300  0.95071600  1.0
  O  O63  1  0.40462100  0.10443000  0.39521100  1.0
  O  O64  1  0.81054700  0.93440000  0.08618200  1.0
  O  O65  1  0.81054700  0.87614700  0.58048500  1.0
  O  O66  1  0.58363500  0.37911400  0.40710900  1.0
  O  O67  1  0.69981000  0.59537900  0.06187800  1.0
  O  O68  1  0.62088600  0.41636500  0.92622400  1.0
  O  O69  1  0.71914700  0.60777400  0.61738300  1.0
  O  O70  1  0.87614700  0.81054700  0.75284800  1.0
  O  O71  1  0.58363500  0.20452100  0.25955800  1.0
  O  O72  1  0.62088600  0.20452100  0.74044200  1.0
  O  O73  1  0.93440000  0.81054700  0.24715200  1.0
  O  O74  1  0.88862700  0.60777400  0.38261700  1.0
  O  O75  1  0.79547900  0.41636500  0.07377600  1.0
  O  O76  1  0.89557000  0.59537900  0.93812200  1.0
  O  O77  1  0.79547900  0.37911400  0.59289100  1.0
  O  O78  1  0.69981000  0.10443000  0.60478900  1.0
  O  O79  1  0.71914700  0.11137300  0.04928400  1.0
  O  O80  1  0.88862700  0.28085300  0.28404900  1.0
  O  O81  1  0.89557000  0.30019000  0.72854500  1.0
  O  O82  1  0.87614700  0.06560000  0.91381800  1.0
  O  O83  1  0.93440000  0.12385300  0.41951500  1.0

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