Li3Co(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-754273 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Co(CuO2)4

MP-ID

mp-754273

Elements

Sites

Density

5.2571

g/cm³

Volume

145.91

Å³

Cell a

6.0337

Cell b

6.0337

Cell c

5.5460

α Angle

64.42

β Angle

64.42

γ Angle

55.93

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
18.34	4.8381	7.6	(0,0,1)
18.35	4.8341	22.5	(1,0,0)
18.93	4.6870	98.8	(1,1,1)
19.09	4.6489	9.6	(1,1,0)
22.45	3.9597	15.6	(1,0,1)
29.25	3.0536	7.5	(1,0,-1)
30.02	2.9768	8.4	(2,1,1)
31.62	2.8296	2.3	(1,-1,0)
32.30	2.7712	1.6	(1,1,2)
32.59	2.7476	19.0	(1,1,-1)
32.95	2.7183	4.8	(2,1,0)
33.64	2.6644	15.0	(2,2,1)
36.80	2.4425	28.4	(1,-1,1)
37.09	2.4239	2.1	(1,0,2)
37.17	2.4191	21.6	(0,0,2)
37.20	2.4171	48.1	(2,0,0)
37.72	2.3850	1.9	(2,1,2)
38.41	2.3435	25.7	(2,2,2)
38.74	2.3245	70.5	(2,2,0)
44.70	2.0275	2.3	(2,1,-1)
45.77	1.9824	2.7	(3,2,1)
45.83	1.9798	100.0	(2,0,2)
46.02	1.9720	1.0	(1,0,-2)
46.05	1.9712	8.1	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.35513

eV/atom

Energy/atom

-5.65767

eV/atom

Energy above Hull

0.0423

eV/atom

Uncorrected Energy

-5.2118

eV/atom

Volume/atom

9.12

Å³

c/a Ratio

0.9192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2777

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001900

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

1.7657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9945

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.126

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgqf aaadxfwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754273

Reference Citation

The crystal structure and related material properties of Li3Co(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-754273, 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_Li3Co(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03372346
_cell_length_b   6.03372346
_cell_length_c   5.54599311
_cell_angle_alpha   64.42012901
_cell_angle_beta   64.42012901
_cell_angle_gamma   55.93336099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co(CuO2)4
_chemical_formula_sum   'Li3 Co1 Cu4 O8'
_cell_volume   145.90856647
_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
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.29472400  0.29472400  0.23780600  1.0
  O  O9  1  0.24287200  0.70349600  0.77188700  1.0
  O  O10  1  0.70349600  0.24287200  0.77188700  1.0
  O  O11  1  0.79402400  0.79402400  0.24145000  1.0
  O  O12  1  0.20597600  0.20597600  0.75855000  1.0
  O  O13  1  0.29650400  0.75712800  0.22811300  1.0
  O  O14  1  0.75712800  0.29650400  0.22811300  1.0
  O  O15  1  0.70527600  0.70527600  0.76219400  1.0

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