Li7FeCo3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-780179 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7FeCo3(PO4)6

MP-ID

mp-780179

Elements

Sites

Density

2.9196

g/cm³

Volume

484.04

Å³

Cell a

8.8094

Cell b

8.8094

Cell c

8.8094

α Angle

60.06

β Angle

60.06

γ Angle

60.06

Space Group

Point Group

Crystal System

Trigonal

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
14.21	6.2319	35.2	(1,1,0)
20.14	4.4085	29.4	(1,0,-1)
20.16	4.4047	61.9	(2,1,1)
23.67	3.7582	100.0	(2,1,0)
24.77	3.5949	2.4	(2,2,2)
28.65	3.1159	38.9	(2,2,0)
31.27	2.8605	6.4	(1,0,-2)
31.27	2.8605	12.9	(2,0,-1)
32.13	2.7860	34.8	(3,1,2)
32.13	2.7860	17.4	(3,2,1)
35.26	2.5452	8.1	(1,1,-2)
35.26	2.5452	16.3	(2,-1,-1)
35.27	2.5445	8.7	(3,0,1)
35.27	2.5445	4.3	(3,1,0)
42.91	2.1076	1.1	(2,1,-2)
42.92	2.1074	3.3	(3,1,-1)
42.94	2.1064	2.9	(4,2,1)
42.95	2.1056	5.4	(4,3,2)
43.55	2.0781	3.9	(3,0,-1)
43.57	2.0773	1.5	(1,1,4)
43.60	2.0757	2.1	(4,3,3)
46.05	1.9712	8.1	(3,2,-1)
46.07	1.9702	9.4	(4,3,1)
47.85	1.9010	2.4	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.30910

eV/atom

Energy/atom

-7.05243

eV/atom

Energy above Hull

0.1406

eV/atom

Uncorrected Energy

-6.4754

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0668

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1784

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7974

J/mol·K

Ω Parameter

0.2521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9649

smaller = more stable mixing

VEC

4.098

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.805

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabunab aaadzyll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780179

Reference Citation

The crystal structure and related material properties of Li7FeCo3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780179, 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_Li7FeCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80942504
_cell_length_b   8.80942504
_cell_length_c   8.80942561
_cell_angle_alpha   60.05639970
_cell_angle_beta   60.05639970
_cell_angle_gamma   60.05640086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7FeCo3(PO4)6
_chemical_formula_sum   'Li7 Fe1 Co3 P6 O24'
_cell_volume   484.04141016
_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  0.27798100  0.11044900  0.77171200  1.0
  Li  Li1  1  0.47593500  0.47593500  0.47593500  1.0
  Li  Li2  1  0.77171200  0.27798100  0.11044900  1.0
  Li  Li3  1  0.11044900  0.77171200  0.27798100  1.0
  Li  Li4  1  0.83962300  0.29414500  0.66531800  1.0
  Li  Li5  1  0.29414500  0.66531800  0.83962300  1.0
  Li  Li6  1  0.66531800  0.83962300  0.29414500  1.0
  Fe  Fe7  1  0.85459500  0.85459500  0.85459500  1.0
  Co  Co8  1  0.35095800  0.35095800  0.35095800  1.0
  Co  Co9  1  0.14856300  0.14856300  0.14856300  1.0
  Co  Co10  1  0.65083600  0.65083600  0.65083600  1.0
  P  P11  1  0.45690900  0.75193700  0.04355400  1.0
  P  P12  1  0.75193700  0.04355400  0.45690900  1.0
  P  P13  1  0.04355400  0.45690900  0.75193700  1.0
  P  P14  1  0.95854900  0.53994300  0.25007300  1.0
  P  P15  1  0.25007300  0.95854900  0.53994300  1.0
  P  P16  1  0.53994300  0.25007300  0.95854900  1.0
  O  O17  1  0.27488900  0.92247600  0.05759500  1.0
  O  O18  1  0.47700200  0.71014600  0.88070200  1.0
  O  O19  1  0.42200200  0.59173700  0.23209000  1.0
  O  O20  1  0.71014600  0.88070200  0.47700200  1.0
  O  O21  1  0.59173700  0.23209000  0.42200200  1.0
  O  O22  1  0.88070200  0.47700200  0.71014600  1.0
  O  O23  1  0.62680300  0.78580100  0.00878100  1.0
  O  O24  1  0.92247600  0.05759500  0.27488900  1.0
  O  O25  1  0.78580100  0.00878100  0.62680300  1.0
  O  O26  1  0.05759500  0.27488900  0.92247600  1.0
  O  O27  1  0.23209000  0.42200200  0.59173700  1.0
  O  O28  1  0.00878100  0.62680300  0.78580100  1.0
  O  O29  1  0.78178100  0.55109200  0.42683800  1.0
  O  O30  1  0.99439800  0.37568200  0.20689700  1.0
  O  O31  1  0.91752200  0.72973600  0.09462600  1.0
  O  O32  1  0.20689700  0.99439800  0.37568200  1.0
  O  O33  1  0.09462600  0.91752200  0.72973600  1.0
  O  O34  1  0.37568200  0.20689700  0.99439800  1.0
  O  O35  1  0.12570600  0.52623400  0.28050900  1.0
  O  O36  1  0.42683800  0.78178100  0.55109200  1.0
  O  O37  1  0.28050900  0.12570600  0.52623400  1.0
  O  O38  1  0.55109200  0.42683800  0.78178100  1.0
  O  O39  1  0.52623400  0.28050900  0.12570600  1.0
  O  O40  1  0.72973600  0.09462600  0.91752200  1.0

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