LiFePO5

High-Entropy Materials HEA

MP-ID: mp-774462 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiFePO5

MP-ID

mp-774462

Elements

Sites

Density

3.3358

g/cm³

Volume

345.98

Å³

Cell a

6.4577

Cell b

7.1482

Cell c

7.4951

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
17.14	5.1728	12.3	(0,1,1)
18.13	4.8923	36.3	(1,0,1)
22.02	4.0373	8.0	(1,1,1)
23.74	3.7475	29.2	(0,0,2)
26.86	3.3191	20.0	(0,1,2)
27.63	3.2289	65.6	(2,0,0)
27.65	3.2261	100.0	(0,2,1)
28.54	3.1271	3.2	(1,2,0)
30.28	2.9520	11.5	(1,1,2)
30.99	2.8860	1.5	(1,2,1)
32.69	2.7391	11.4	(2,1,1)
34.68	2.5864	1.6	(0,2,2)
37.46	2.4010	1.9	(1,2,2)
38.64	2.3301	19.5	(1,0,3)
38.91	2.3144	14.7	(2,1,2)
39.49	2.2822	12.5	(2,2,1)
40.73	2.2153	3.7	(1,1,3)
42.19	2.1422	2.3	(1,3,1)
43.75	2.0689	16.7	(3,0,1)
44.23	2.0477	12.4	(0,2,3)
45.09	2.0107	3.3	(0,3,2)
48.59	1.8738	6.0	(0,0,4)
49.43	1.8440	6.6	(3,2,0)
50.34	1.8125	1.8	(0,1,4)

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Energy Properties

Formation Energy/atom

-2.17330

eV/atom

Energy/atom

-7.24008

eV/atom

Energy above Hull

0.0981

eV/atom

Uncorrected Energy

-6.5287

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

1.1606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.3849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9130

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzixt aaaeaxxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774462

Reference Citation

The crystal structure and related material properties of LiFePO5 were obtained from the Materials Project database (MP-ID: mp-774462, 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_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45769900
_cell_length_b   7.14821100
_cell_length_c   7.49504600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePO5
_chemical_formula_sum   'Li4 Fe4 P4 O20'
_cell_volume   345.97878113
_cell_formula_units_Z   4
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  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.25000000  0.14327600  0.72833500  1.0
  Fe  Fe5  1  0.75000000  0.35672400  0.22833500  1.0
  Fe  Fe6  1  0.25000000  0.64327600  0.77166500  1.0
  Fe  Fe7  1  0.75000000  0.85672400  0.27166500  1.0
  P  P8  1  0.75000000  0.12505900  0.62692700  1.0
  P  P9  1  0.25000000  0.37494100  0.12692700  1.0
  P  P10  1  0.75000000  0.62505900  0.87307300  1.0
  P  P11  1  0.25000000  0.87494100  0.37307300  1.0
  O  O12  1  0.25000000  0.05618400  0.48285200  1.0
  O  O13  1  0.75000000  0.10465700  0.16632500  1.0
  O  O14  1  0.56042900  0.13007700  0.75386600  1.0
  O  O15  1  0.93957100  0.13007700  0.75386600  1.0
  O  O16  1  0.25000000  0.19935200  0.00382400  1.0
  O  O17  1  0.75000000  0.30064800  0.50382400  1.0
  O  O18  1  0.06042900  0.36992300  0.25386600  1.0
  O  O19  1  0.43957100  0.36992300  0.25386600  1.0
  O  O20  1  0.25000000  0.39534300  0.66632500  1.0
  O  O21  1  0.75000000  0.44381600  0.98285200  1.0
  O  O22  1  0.25000000  0.55618400  0.01714800  1.0
  O  O23  1  0.75000000  0.60465700  0.33367500  1.0
  O  O24  1  0.56042900  0.63007700  0.74613400  1.0
  O  O25  1  0.93957100  0.63007700  0.74613400  1.0
  O  O26  1  0.25000000  0.69935200  0.49617600  1.0
  O  O27  1  0.75000000  0.80064800  0.99617600  1.0
  O  O28  1  0.06042900  0.86992300  0.24613400  1.0
  O  O29  1  0.43957100  0.86992300  0.24613400  1.0
  O  O30  1  0.25000000  0.89534300  0.83367500  1.0
  O  O31  1  0.75000000  0.94381600  0.51714800  1.0

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