Li4Fe5Co3O16

High-Entropy Materials HEA

MP-ID: mp-772179 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe5Co3O16

MP-ID

mp-772179

Elements

Sites

Density

4.3111

g/cm³

Volume

284.95

Å³

Cell a

5.8672

Cell b

5.8672

Cell c

9.5605

α Angle

89.40

β Angle

89.40

γ Angle

59.98

Space Group

Point Group

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
18.56	4.7799	100.0	(0,0,0,2)
19.69	4.5096	30.3	(1,1,-2,1)
19.74	4.4974	51.1	(1,0,-1,1)
19.84	4.4748	43.4	(1,0,-1,-1)
19.89	4.4644	20.1	(1,1,-2,-1)
25.43	3.5029	7.8	(1,1,-2,2)
25.51	3.4918	15.7	(1,0,-1,2)
25.67	3.4707	13.5	(1,0,-1,-2)
25.74	3.4607	8.3	(1,1,-2,-2)
33.00	2.7145	9.7	(1,1,-2,3)
33.09	2.7069	16.4	(1,0,-1,3)
33.28	2.6921	18.9	(1,0,-1,-3)
33.37	2.6850	7.7	(1,1,-2,-3)
35.33	2.5406	7.4	(2,2,-4,0)
35.34	2.5401	15.0	(2,0,-2,0)
35.74	2.5120	25.7	(2,1,-3,2)
35.93	2.4998	25.5	(1,-1,0,2)
36.09	2.4885	27.3	(2,1,-3,-2)
36.48	2.4628	13.8	(2,2,-4,1)
36.55	2.4586	25.5	(2,0,-2,1)
36.66	2.4512	27.5	(2,0,-2,-1)
36.71	2.4480	13.8	(2,2,-4,-1)
37.64	2.3900	10.7	(0,0,0,4)
39.99	2.2548	8.9	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.59023

eV/atom

Energy/atom

-6.96714

eV/atom

Energy above Hull

0.0586

eV/atom

Uncorrected Energy

-5.9962

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.6295

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0010

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.087740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

2.6839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9687

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.159

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziee aaaefuoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772179

Reference Citation

The crystal structure and related material properties of Li4Fe5Co3O16 were obtained from the Materials Project database (MP-ID: mp-772179, 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_Li4Fe5Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86722940
_cell_length_b   5.86722940
_cell_length_c   9.56054289
_cell_angle_alpha   89.39739883
_cell_angle_beta   89.39739883
_cell_angle_gamma   59.98104123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe5Co3O16
_chemical_formula_sum   'Li4 Fe5 Co3 O16'
_cell_volume   284.94714035
_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  0.66196100  0.66196100  0.10194900  1.0
  Li  Li1  1  0.00501900  0.00501900  0.00240700  1.0
  Li  Li2  1  0.00595200  0.00595200  0.50462500  1.0
  Li  Li3  1  0.32905700  0.32905700  0.60962100  1.0
  Fe  Fe4  1  0.66932900  0.66932900  0.51032600  1.0
  Fe  Fe5  1  0.82917500  0.82917500  0.78559200  1.0
  Fe  Fe6  1  0.33461000  0.33461000  0.01163900  1.0
  Fe  Fe7  1  0.16951400  0.65884300  0.28328000  1.0
  Fe  Fe8  1  0.65884300  0.16951400  0.28328000  1.0
  Co  Co9  1  0.33853900  0.82892900  0.78774700  1.0
  Co  Co10  1  0.82892900  0.33853900  0.78774700  1.0
  Co  Co11  1  0.17021100  0.17021100  0.28576600  1.0
  O  O12  1  0.33107400  0.83948500  0.39961500  1.0
  O  O13  1  0.52005200  0.52005200  0.67620600  1.0
  O  O14  1  0.65691700  0.65691700  0.89284500  1.0
  O  O15  1  0.00908400  0.00908400  0.69290800  1.0
  O  O16  1  0.00610200  0.00610200  0.19190200  1.0
  O  O17  1  0.83948500  0.33107400  0.39961500  1.0
  O  O18  1  0.50689400  0.95903100  0.66834200  1.0
  O  O19  1  0.95903100  0.50689400  0.66834200  1.0
  O  O20  1  0.15906500  0.15906500  0.88805300  1.0
  O  O21  1  0.83925000  0.83925000  0.40374800  1.0
  O  O22  1  0.03559800  0.47585800  0.15629800  1.0
  O  O23  1  0.47585800  0.03559800  0.15629800  1.0
  O  O24  1  0.32827900  0.32827900  0.39396400  1.0
  O  O25  1  0.17023900  0.67848700  0.89568500  1.0
  O  O26  1  0.47971600  0.47971600  0.15693300  1.0
  O  O27  1  0.67848700  0.17023900  0.89568500  1.0

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