Li3Fe4CoO8

High-Entropy Materials HEA

MP-ID: mp-756592 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Fe4CoO8

MP-ID

mp-756592

Elements

Sites

Density

4.6553

g/cm³

Volume

153.78

Å³

Cell a

6.0180

Cell b

6.0180

Cell c

5.9973

α Angle

60.23

β Angle

60.23

γ Angle

59.73

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.04	4.9168	10.6	(0,0,1)
18.07	4.9089	19.5	(1,0,0)
18.08	4.9057	73.6	(1,1,1)
20.76	4.2787	5.8	(1,1,0)
20.96	4.2392	9.4	(1,0,1)
29.64	3.0140	3.9	(1,0,-1)
29.69	3.0089	3.7	(2,1,1)
29.80	2.9986	2.3	(1,1,2)
29.82	2.9965	2.4	(1,-1,0)
34.79	2.5783	12.2	(1,1,-1)
34.83	2.5756	2.6	(2,1,0)
34.86	2.5735	1.1	(2,2,1)
35.04	2.5605	2.6	(1,0,2)
35.07	2.5588	24.9	(1,-1,1)
35.09	2.5574	3.5	(2,1,2)
35.09	2.5572	2.0	(2,0,1)
36.55	2.4584	13.9	(0,0,2)
36.61	2.4545	27.3	(2,0,0)
36.64	2.4528	13.7	(2,2,2)
42.24	2.1393	51.5	(2,2,0)
42.66	2.1196	100.0	(2,0,2)
46.43	1.9559	1.1	(1,0,-2)
46.52	1.9523	9.4	(3,1,1)
46.63	1.9477	4.9	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.77910

eV/atom

Energy/atom

-7.17435

eV/atom

Energy above Hull

0.0258

eV/atom

Uncorrected Energy

-6.1645

eV/atom

Volume/atom

9.61

Å³

c/a Ratio

0.9966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.143060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

11.7692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0054

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuedo aaadbpqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756592

Reference Citation

The crystal structure and related material properties of Li3Fe4CoO8 were obtained from the Materials Project database (MP-ID: mp-756592, 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_Li3Fe4CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01800471
_cell_length_b   6.01800471
_cell_length_c   5.99725988
_cell_angle_alpha   60.22714698
_cell_angle_beta   60.22714698
_cell_angle_gamma   59.72595710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe4CoO8
_chemical_formula_sum   'Li3 Fe4 Co1 O8'
_cell_volume   153.78425247
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe6  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.25433800  0.25433800  0.26539300  1.0
  O  O9  1  0.26402900  0.75171300  0.73620100  1.0
  O  O10  1  0.75171300  0.26402900  0.73620100  1.0
  O  O11  1  0.74233600  0.74233600  0.26656600  1.0
  O  O12  1  0.25766400  0.25766400  0.73343400  1.0
  O  O13  1  0.24828700  0.73597100  0.26379900  1.0
  O  O14  1  0.73597100  0.24828700  0.26379900  1.0
  O  O15  1  0.74566200  0.74566200  0.73460700  1.0

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