Li3Fe4(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766384 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe4(PO4)6

MP-ID

mp-766384

Elements

Sites

Density

3.0342

g/cm³

Volume

445.50

Å³

Cell a

6.4198

Cell b

8.5997

Cell c

8.8321

α Angle

93.29

β Angle

106.60

γ Angle

105.52

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
13.98	6.3356	32.4	(0,1,-1)
15.48	5.7250	10.6	(1,0,-1)
15.73	5.6322	16.8	(1,-1,0)
16.19	5.4753	100.0	(0,1,1)
20.54	4.3237	1.9	(1,1,-1)
20.69	4.2923	4.3	(1,-1,1)
21.22	4.1874	1.6	(0,0,2)
21.68	4.0993	1.7	(0,2,0)
21.87	4.0634	1.8	(1,0,-2)
22.46	3.9581	1.1	(1,-2,0)
23.80	3.7382	5.2	(1,-1,-2)
24.18	3.6807	6.0	(1,-2,-1)
25.08	3.5506	7.9	(1,1,-2)
25.25	3.5278	8.0	(0,1,2)
25.54	3.4877	9.2	(0,2,1)
25.56	3.4845	6.5	(1,-2,1)
28.10	3.1757	1.1	(2,-1,-1)
28.17	3.1678	18.3	(0,2,-2)
28.89	3.0904	22.1	(2,0,-1)
29.09	3.0699	27.3	(2,-1,0)
30.06	2.9731	1.3	(1,2,0)
30.43	2.9376	4.4	(2,0,0)
31.07	2.8782	6.6	(2,-1,-2)
31.42	2.8472	7.1	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-2.29305

eV/atom

Energy/atom

-7.45118

eV/atom

Energy above Hull

0.0843

eV/atom

Uncorrected Energy

-6.7617

eV/atom

Volume/atom

12.04

Å³

c/a Ratio

1.3758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.162

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4801

J/mol·K

Ω Parameter

0.3463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8320

smaller = more stable mixing

VEC

4.351

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.825

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7358

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfem aaadzmvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766384

Reference Citation

The crystal structure and related material properties of Li3Fe4(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766384, 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_Li3Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41980400
_cell_length_b   8.59965932
_cell_length_c   8.83213988
_cell_angle_alpha   93.29115043
_cell_angle_beta   106.59508132
_cell_angle_gamma   105.52144155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe4(PO4)6
_chemical_formula_sum   'Li3 Fe4 P6 O24'
_cell_volume   445.49908166
_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  0.74120900  0.71196100  0.29237200  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.25879100  0.28803900  0.70762800  1.0
  Fe  Fe3  1  0.12939400  0.36371400  0.06072700  1.0
  Fe  Fe4  1  0.62861300  0.06061800  0.37288200  1.0
  Fe  Fe5  1  0.37138700  0.93938200  0.62711800  1.0
  Fe  Fe6  1  0.87060600  0.63628600  0.93927300  1.0
  P  P7  1  0.64548100  0.34768500  0.14527700  1.0
  P  P8  1  0.24618200  0.71033700  0.28533800  1.0
  P  P9  1  0.12886600  0.13866500  0.34612300  1.0
  P  P10  1  0.87113400  0.86133500  0.65387700  1.0
  P  P11  1  0.75381800  0.28966300  0.71466200  1.0
  P  P12  1  0.35451900  0.65231500  0.85472300  1.0
  O  O13  1  0.81873300  0.39173900  0.04795100  1.0
  O  O14  1  0.41458800  0.35044700  0.02813100  1.0
  O  O15  1  0.61392300  0.17355100  0.18810700  1.0
  O  O16  1  0.46831900  0.82745100  0.27059000  1.0
  O  O17  1  0.02727400  0.73468900  0.16976900  1.0
  O  O18  1  0.11591300  0.17753200  0.17652500  1.0
  O  O19  1  0.73740700  0.47675400  0.29255700  1.0
  O  O20  1  0.90424400  0.01165000  0.34388200  1.0
  O  O21  1  0.25604900  0.53383200  0.25305500  1.0
  O  O22  1  0.32384700  0.05675700  0.40701300  1.0
  O  O23  1  0.83501400  0.71204700  0.53542800  1.0
  O  O24  1  0.23163400  0.73722100  0.45792200  1.0
  O  O25  1  0.76836600  0.26277900  0.54207800  1.0
  O  O26  1  0.16498600  0.28795300  0.46457200  1.0
  O  O27  1  0.67615300  0.94324300  0.59298700  1.0
  O  O28  1  0.74395100  0.46616800  0.74694500  1.0
  O  O29  1  0.09575600  0.98835000  0.65611800  1.0
  O  O30  1  0.26259300  0.52324600  0.70744300  1.0
  O  O31  1  0.88408700  0.82246800  0.82347500  1.0
  O  O32  1  0.97272600  0.26531100  0.83023100  1.0
  O  O33  1  0.53168100  0.17254900  0.72941000  1.0
  O  O34  1  0.38607700  0.82644900  0.81189300  1.0
  O  O35  1  0.58541200  0.64955300  0.97186900  1.0
  O  O36  1  0.18126700  0.60826100  0.95204900  1.0

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