Li2Fe5(PO4)4

High-Entropy Materials HEA

MP-ID: mp-859543 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe5(PO4)4

MP-ID

mp-859543

Elements

Sites

Density

3.4878

g/cm³

Volume

320.41

Å³

Cell a

8.0378

Cell b

8.1580

Cell c

5.2979

α Angle

91.68

β Angle

101.34

γ Angle

109.00

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.53	7.6742	33.7	(0,1,0)
11.93	7.4166	9.6	(1,0,0)
13.51	6.5543	2.6	(1,-1,0)
17.16	5.1680	2.8	(0,0,1)
18.66	4.7546	13.3	(1,0,-1)
19.25	4.6107	1.9	(1,1,0)
19.72	4.5017	89.6	(0,1,-1)
21.68	4.0997	50.5	(0,1,1)
22.84	3.8944	89.8	(2,-1,0)
23.02	3.8631	59.7	(1,0,1)
23.03	3.8624	7.7	(1,-1,1)
23.18	3.8371	6.6	(0,2,0)
23.20	3.8342	2.0	(1,1,-1)
24.00	3.7083	1.0	(2,0,0)
26.35	3.3828	6.8	(2,0,-1)
27.52	3.2408	100.0	(0,2,-1)
28.01	3.1856	7.3	(1,-2,-1)
28.36	3.1475	47.2	(1,1,1)
28.37	3.1464	48.2	(1,-2,1)
29.61	3.0170	15.5	(1,2,0)
30.10	2.9688	28.4	(2,1,0)
30.38	2.9423	9.7	(0,2,1)
31.12	2.8739	27.0	(2,-1,1)
31.38	2.8507	36.7	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.21563

eV/atom

Energy/atom

-5.65997

eV/atom

Energy above Hull

2.1757

eV/atom

Uncorrected Energy

-4.8351

eV/atom

Volume/atom

11.87

Å³

c/a Ratio

0.6591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.3516

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.148

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1292

J/mol·K

Ω Parameter

0.4949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8466

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwxnj aaabwzhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-859543

Reference Citation

The crystal structure and related material properties of Li2Fe5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-859543, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Fe5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03783100
_cell_length_b   8.15800362
_cell_length_c   5.29787386
_cell_angle_alpha   91.67567703
_cell_angle_beta   101.34489065
_cell_angle_gamma   109.00338581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe5(PO4)4
_chemical_formula_sum   'Li2 Fe5 P4 O16'
_cell_volume   320.40939113
_cell_formula_units_Z   1
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  0.70160500  0.37929600  0.93792100  1.0
  Li  Li1  1  0.29839500  0.62070400  0.06207900  1.0
  Fe  Fe2  1  0.33148700  0.36200100  0.59339100  1.0
  Fe  Fe3  1  0.21613300  0.90739100  0.74308700  1.0
  Fe  Fe4  1  0.66851300  0.63799900  0.40660900  1.0
  Fe  Fe5  1  0.78386700  0.09260900  0.25691300  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  P  P7  1  0.57250900  0.86172000  0.79336600  1.0
  P  P8  1  0.03012800  0.62142900  0.29654500  1.0
  P  P9  1  0.96987200  0.37857100  0.70345500  1.0
  P  P10  1  0.42749100  0.13828000  0.20663400  1.0
  O  O11  1  0.49430400  0.12323900  0.77401300  1.0
  O  O12  1  0.26545600  0.09948400  0.03159500  1.0
  O  O13  1  0.12986400  0.23714500  0.67608400  1.0
  O  O14  1  0.50569600  0.87676100  0.22598700  1.0
  O  O15  1  0.61877400  0.73290300  0.63086500  1.0
  O  O16  1  0.04090700  0.66793700  0.79521900  1.0
  O  O17  1  0.43161300  0.67406200  0.81832900  1.0
  O  O18  1  0.16933900  0.65036300  0.48419900  1.0
  O  O19  1  0.83066100  0.34963700  0.51580100  1.0
  O  O20  1  0.95909300  0.33206300  0.20478100  1.0
  O  O21  1  0.38122600  0.26709700  0.36913500  1.0
  O  O22  1  0.87013600  0.76285500  0.32391600  1.0
  O  O23  1  0.89870100  0.25820000  0.82930900  1.0
  O  O24  1  0.56838700  0.32593800  0.18167100  1.0
  O  O25  1  0.73454400  0.90051600  0.96840500  1.0
  O  O26  1  0.10129900  0.74180000  0.17069100  1.0

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