Li4Fe3Co2Cu3O16

High-Entropy Materials HEA

MP-ID: mp-758365 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co2Cu3O16

MP-ID

mp-758365

Elements

Sites

Density

4.6160

g/cm³

Volume

273.32

Å³

Cell a

5.8293

Cell b

5.8395

Cell c

9.2800

α Angle

89.99

β Angle

89.59

γ Angle

120.09

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
17.58	5.0438	1.3	(1,0,0)
19.13	4.6399	100.0	(0,0,2)
19.97	4.4470	29.3	(1,0,1)
19.97	4.4466	32.0	(1,-1,1)
19.97	4.4455	32.0	(0,1,1)
20.04	4.4315	35.1	(1,-1,-1)
20.05	4.4297	35.2	(0,1,-1)
20.11	4.4162	36.9	(1,0,-1)
25.99	3.4289	11.9	(1,0,2)
26.02	3.4251	10.6	(1,-1,2)
26.02	3.4248	10.5	(0,1,2)
26.12	3.4113	9.7	(1,-1,-2)
26.13	3.4103	9.6	(0,1,-2)
26.20	3.4008	10.7	(1,0,-2)
33.87	2.6466	12.1	(1,0,3)
33.91	2.6432	11.5	(1,-1,3)
33.92	2.6431	11.4	(0,1,3)
34.04	2.6337	11.5	(1,-1,-3)
34.05	2.6332	11.5	(0,1,-3)
34.13	2.6272	10.8	(1,0,-3)
35.52	2.5274	10.7	(2,-2,0)
35.53	2.5264	10.7	(0,2,0)
35.60	2.5219	10.1	(2,0,0)
36.28	2.4760	17.2	(2,-1,2)

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Energy Properties

Formation Energy/atom

-1.36595

eV/atom

Energy/atom

-6.32230

eV/atom

Energy above Hull

0.0908

eV/atom

Uncorrected Energy

-5.5710

eV/atom

Volume/atom

9.76

Å³

c/a Ratio

1.5920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.5486

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.064200

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

5.5029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9642

smaller = more stable mixing

VEC

5.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywmz aaaegbwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758365

Reference Citation

The crystal structure and related material properties of Li4Fe3Co2Cu3O16 were obtained from the Materials Project database (MP-ID: mp-758365, 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_Li4Fe3Co2Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82924843
_cell_length_b   5.83946928
_cell_length_c   9.28001999
_cell_angle_alpha   89.99367237
_cell_angle_beta   89.59279109
_cell_angle_gamma   120.08532346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co2Cu3O16
_chemical_formula_sum   'Li4 Fe3 Co2 Cu3 O16'
_cell_volume   273.32324333
_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  0.32217800  0.66056200  0.89751400  1.0
  Li  Li1  1  0.00595700  0.00294700  0.99500800  1.0
  Li  Li2  1  0.01290100  0.00686100  0.48963300  1.0
  Li  Li3  1  0.66374500  0.33203700  0.39522800  1.0
  Fe  Fe4  1  0.66052700  0.83007000  0.21252600  1.0
  Fe  Fe5  1  0.82788900  0.65920400  0.71330100  1.0
  Fe  Fe6  1  0.82797200  0.16898100  0.71334500  1.0
  Co  Co7  1  0.33541300  0.66792300  0.48484500  1.0
  Co  Co8  1  0.66038900  0.33001600  0.98657300  1.0
  Cu  Cu9  1  0.17031000  0.82534500  0.21104900  1.0
  Cu  Cu10  1  0.17030300  0.34487600  0.21102400  1.0
  Cu  Cu11  1  0.34397300  0.17163600  0.71038700  1.0
  O  O12  1  0.16718800  0.82364400  0.59309800  1.0
  O  O13  1  0.04537300  0.52296000  0.35381800  1.0
  O  O14  1  0.32705400  0.66321000  0.10750100  1.0
  O  O15  1  0.01464700  0.00769900  0.29634200  1.0
  O  O16  1  0.01510500  0.00780100  0.80230900  1.0
  O  O17  1  0.16694400  0.34465900  0.59310900  1.0
  O  O18  1  0.48053200  0.95582200  0.35197600  1.0
  O  O19  1  0.48029200  0.52467100  0.35235100  1.0
  O  O20  1  0.34636300  0.17289500  0.09219000  1.0
  O  O21  1  0.66048100  0.83036100  0.59834700  1.0
  O  O22  1  0.52003200  0.47838400  0.85220000  1.0
  O  O23  1  0.52087000  0.04081600  0.85263400  1.0
  O  O24  1  0.65813600  0.32894800  0.60411200  1.0
  O  O25  1  0.82179600  0.65539800  0.09458500  1.0
  O  O26  1  0.95173000  0.47609000  0.84843700  1.0
  O  O27  1  0.82190400  0.16648500  0.09439700  1.0

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