Li2Fe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-771817 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe2(PO4)3

MP-ID

mp-771817

Elements

Sites

Density

2.9196

g/cm³

Volume

466.93

Å³

Cell a

8.5360

Cell b

8.5463

Cell c

8.7863

α Angle

62.24

β Angle

61.36

γ Angle

60.50

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
12.03	7.3544	2.7	(0,0,1)
12.71	6.9646	2.6	(1,1,1)
14.33	6.1800	88.3	(1,0,1)
14.34	6.1764	35.1	(1,1,0)
14.51	6.1048	48.0	(0,1,1)
19.83	4.4770	100.0	(0,1,-1)
20.11	4.4153	68.6	(1,0,-1)
20.25	4.3855	76.9	(1,1,2)
20.65	4.3019	24.0	(1,-1,0)
20.79	4.2720	50.3	(1,2,1)
20.81	4.2678	34.5	(2,1,1)
23.79	3.7399	63.5	(1,-1,1)
23.86	3.7288	74.9	(1,2,0)
24.05	3.6997	61.5	(2,1,0)
24.14	3.6873	62.5	(1,-1,-1)
24.17	3.6829	76.4	(2,1,2)
24.20	3.6772	16.0	(0,0,2)
24.32	3.6602	66.7	(1,2,2)
24.40	3.6473	1.2	(2,2,1)
28.89	3.0900	81.0	(2,0,2)
28.91	3.0882	58.8	(2,2,0)
29.26	3.0524	58.3	(0,2,2)
31.12	2.8743	1.8	(0,2,-1)
31.58	2.8329	2.8	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.36734

eV/atom

Energy/atom

-7.43996

eV/atom

Energy above Hull

0.0573

eV/atom

Uncorrected Energy

-6.7686

eV/atom

Volume/atom

12.29

Å³

c/a Ratio

1.0293

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.3141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8746

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzsxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771817

Reference Citation

The crystal structure and related material properties of Li2Fe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-771817, 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_Li2Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53604400
_cell_length_b   8.54627974
_cell_length_c   8.78625957
_cell_angle_alpha   62.24003126
_cell_angle_beta   61.36177142
_cell_angle_gamma   60.49502767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe2(PO4)3
_chemical_formula_sum   'Li4 Fe4 P6 O24'
_cell_volume   466.93292368
_cell_formula_units_Z   2
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  0.22143500  0.39674100  0.12793400  1.0
  Li  Li1  1  0.34882200  0.20592000  0.45246700  1.0
  Li  Li2  1  0.65117800  0.79408000  0.54753300  1.0
  Li  Li3  1  0.77856500  0.60325900  0.87206600  1.0
  Fe  Fe4  1  0.84976100  0.35210900  0.44004200  1.0
  Fe  Fe5  1  0.35588800  0.86330200  0.92688900  1.0
  Fe  Fe6  1  0.64411200  0.13669800  0.07311100  1.0
  Fe  Fe7  1  0.15023900  0.64789100  0.55995800  1.0
  P  P8  1  0.53333600  0.46599600  0.25090500  1.0
  P  P9  1  0.75440800  0.95676400  0.74898500  1.0
  P  P10  1  0.03906900  0.24890800  0.74502400  1.0
  P  P11  1  0.96093100  0.75109200  0.25497600  1.0
  P  P12  1  0.24559200  0.04323600  0.25101500  1.0
  P  P13  1  0.46666400  0.53400400  0.74909500  1.0
  O  O14  1  0.98782400  0.55406200  0.26303100  1.0
  O  O15  1  0.66909700  0.47982600  0.30638100  1.0
  O  O16  1  0.52917000  0.61612900  0.06287600  1.0
  O  O17  1  0.12007400  0.81380600  0.09204400  1.0
  O  O18  1  0.32891900  0.49011100  0.39185600  1.0
  O  O19  1  0.75982700  0.13831800  0.59215200  1.0
  O  O20  1  0.68234600  0.98625000  0.93483000  1.0
  O  O21  1  0.59867700  0.26524900  0.24018100  1.0
  O  O22  1  0.94763700  0.79105800  0.73955800  1.0
  O  O23  1  0.24239800  0.11015400  0.74969700  1.0
  O  O24  1  0.62021800  0.88160300  0.74794200  1.0
  O  O25  1  0.04657200  0.25640200  0.56119500  1.0
  O  O26  1  0.95342800  0.74359800  0.43880500  1.0
  O  O27  1  0.37978200  0.11839700  0.25205800  1.0
  O  O28  1  0.75760200  0.88984600  0.25030300  1.0
  O  O29  1  0.05236300  0.20894200  0.26044200  1.0
  O  O30  1  0.40132300  0.73475100  0.75981800  1.0
  O  O31  1  0.31765400  0.01375000  0.06517000  1.0
  O  O32  1  0.24017300  0.86168200  0.40784800  1.0
  O  O33  1  0.67108100  0.50988900  0.60814400  1.0
  O  O34  1  0.87992600  0.18619400  0.90795600  1.0
  O  O35  1  0.47083000  0.38387100  0.93712400  1.0
  O  O36  1  0.33090300  0.52017400  0.69361900  1.0
  O  O37  1  0.01217600  0.44593800  0.73696900  1.0

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