LiCo3CuO8

High-Entropy Materials HEA

MP-ID: mp-761730 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiCo3CuO8

MP-ID

mp-761730

Elements

Sites

Density

4.5083

g/cm³

Volume

138.23

Å³

Cell a

5.9523

Cell b

5.7113

Cell c

5.6912

α Angle

59.88

β Angle

60.81

γ Angle

90.00

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	4.9163	100.0	(1,0,0)
36.55	2.4582	4.6	(2,0,0)
36.85	2.4391	19.9	(1,-2,0)
37.12	2.4217	9.9	(1,0,2)
38.38	2.3451	2.9	(2,0,2)
38.52	2.3369	5.7	(0,2,0)
43.97	2.0593	14.8	(2,-2,0)
43.97	2.0593	14.8	(2,2,2)
44.57	2.0330	14.2	(0,0,2)
47.77	1.9039	2.8	(3,0,2)
48.23	1.8868	2.8	(1,-2,-2)
48.23	1.8868	2.8	(1,2,0)
56.12	1.6388	1.1	(3,0,0)
57.26	1.6090	5.0	(3,-2,0)
57.26	1.6090	5.0	(3,2,2)
58.05	1.5889	4.7	(1,0,-2)
62.49	1.4863	3.7	(4,0,2)
63.16	1.4722	7.1	(2,-2,-2)
65.36	1.4278	4.0	(0,4,2)
65.62	1.4227	7.9	(2,-2,2)
68.41	1.3714	2.1	(3,-2,2)
68.41	1.3714	2.1	(3,2,4)
68.42	1.3712	4.1	(1,4,2)
68.95	1.3619	4.0	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.10713

eV/atom

Energy/atom

-6.26036

eV/atom

Energy above Hull

0.1154

eV/atom

Uncorrected Energy

-5.4596

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

0.9561

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0023

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

1.5037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8739

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.315

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywey aaadxieb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761730

Reference Citation

The crystal structure and related material properties of LiCo3CuO8 were obtained from the Materials Project database (MP-ID: mp-761730, 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_LiCo3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95232436
_cell_length_b   5.71130573
_cell_length_c   5.69115375
_cell_angle_alpha   59.88280285
_cell_angle_beta   60.81474520
_cell_angle_gamma   90.00000845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo3CuO8
_chemical_formula_sum   'Li1 Co3 Cu1 O8'
_cell_volume   138.22736748
_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  0.50000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  O  O5  1  0.19728800  0.23377100  0.04198800  1.0
  O  O6  1  0.19150500  0.23385800  0.53228500  1.0
  O  O7  1  0.19728800  0.72424100  0.04198800  1.0
  O  O8  1  0.19759100  0.73777000  0.52446200  1.0
  O  O9  1  0.80240900  0.26223000  0.47553800  1.0
  O  O10  1  0.80271200  0.27575900  0.95801200  1.0
  O  O11  1  0.80849500  0.76614200  0.46771500  1.0
  O  O12  1  0.80271200  0.76622900  0.95801200  1.0

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