Li4Fe3Co5O16

High-Entropy Materials HEA

MP-ID: mp-781613 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co5O16

MP-ID

mp-781613

Elements

Sites

Density

4.7040

g/cm³

Volume

263.32

Å³

Cell a

5.7557

Cell b

5.7492

Cell c

9.1777

α Angle

90.03

β Angle

90.71

γ Angle

119.87

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
19.35	4.5884	100.0	(0,0,0,2)
20.13	4.4112	39.1	(1,0,-1,-1)
20.20	4.3950	35.6	(0,1,-1,-1)
20.24	4.3884	34.6	(1,-1,0,-1)
20.34	4.3665	30.6	(0,1,-1,1)
20.35	4.3636	32.9	(1,-1,0,1)
20.38	4.3577	30.6	(1,0,-1,1)
26.19	3.4025	12.2	(1,0,-1,-2)
26.30	3.3892	10.6	(0,1,-1,-2)
26.33	3.3853	10.6	(1,-1,0,-2)
26.50	3.3631	9.7	(0,1,-1,2)
26.51	3.3626	10.0	(1,-1,0,2)
26.58	3.3535	8.7	(1,0,-1,2)
34.16	2.6251	11.1	(1,0,-1,-3)
34.27	2.6163	10.6	(0,1,-1,-3)
34.30	2.6141	10.5	(1,-1,0,-3)
34.52	2.5984	11.3	(1,-1,0,3)
34.52	2.5983	11.3	(0,1,-1,3)
34.62	2.5913	11.5	(1,0,-1,3)
35.99	2.4953	10.3	(2,0,-2,0)
36.03	2.4927	9.9	(0,2,-2,0)
36.08	2.4892	10.0	(2,-2,0,0)
36.61	2.4546	15.5	(1,1,-2,-2)
36.66	2.4514	15.3	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.45894

eV/atom

Energy/atom

-6.74038

eV/atom

Energy above Hull

0.1330

eV/atom

Uncorrected Energy

-5.8136

eV/atom

Volume/atom

9.40

Å³

c/a Ratio

1.5945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0120

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.087390

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

1.2437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9658

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlxm aaadxbuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781613

Reference Citation

The crystal structure and related material properties of Li4Fe3Co5O16 were obtained from the Materials Project database (MP-ID: mp-781613, 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_Li4Fe3Co5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75567176
_cell_length_b   5.74922923
_cell_length_c   9.17767324
_cell_angle_alpha   90.03470156
_cell_angle_beta   90.70537431
_cell_angle_gamma   119.86959704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co5O16
_chemical_formula_sum   'Li4 Fe3 Co5 O16'
_cell_volume   263.32495752
_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  0.32932800  0.66475900  0.89769700  1.0
  Li  Li1  1  0.00933700  0.00263200  0.99699800  1.0
  Li  Li2  1  0.01068900  0.00561500  0.49497600  1.0
  Li  Li3  1  0.66251500  0.32917900  0.39189600  1.0
  Fe  Fe4  1  0.66392200  0.83208100  0.21131100  1.0
  Fe  Fe5  1  0.83009100  0.66085900  0.71243800  1.0
  Fe  Fe6  1  0.83052000  0.16944400  0.71215500  1.0
  Co  Co7  1  0.17180800  0.82833200  0.21298300  1.0
  Co  Co8  1  0.32986700  0.66692100  0.48365500  1.0
  Co  Co9  1  0.17295100  0.34420700  0.21324000  1.0
  Co  Co10  1  0.34849800  0.17439900  0.71333400  1.0
  Co  Co11  1  0.66262800  0.33390400  0.98771100  1.0
  O  O12  1  0.17724000  0.83442600  0.59460500  1.0
  O  O13  1  0.03903800  0.52035600  0.33718400  1.0
  O  O14  1  0.31512700  0.65307100  0.10815000  1.0
  O  O15  1  0.01910900  0.01375300  0.30419300  1.0
  O  O16  1  0.01685800  0.00837700  0.80477200  1.0
  O  O17  1  0.17722500  0.34289800  0.59453500  1.0
  O  O18  1  0.46762900  0.95167900  0.34586000  1.0
  O  O19  1  0.46284900  0.50915000  0.34554900  1.0
  O  O20  1  0.33823500  0.17023100  0.10249100  1.0
  O  O21  1  0.66068800  0.83061100  0.59510700  1.0
  O  O22  1  0.50939300  0.46932000  0.84796800  1.0
  O  O23  1  0.51068300  0.04185200  0.84919400  1.0
  O  O24  1  0.65895100  0.32968500  0.60227300  1.0
  O  O25  1  0.83514100  0.66441900  0.09658900  1.0
  O  O26  1  0.94946300  0.47447200  0.85299100  1.0
  O  O27  1  0.84021700  0.17366900  0.09798900  1.0

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