Li5Co5(CuO6)2

High-Entropy Materials HEA

MP-ID: mp-764915 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Co5(CuO6)2

MP-ID

mp-764915

Elements

Sites

Density

5.1450

g/cm³

Volume

209.29

Å³

Cell a

5.0172

Cell b

5.0172

Cell c

9.5434

α Angle

94.62

β Angle

94.62

γ Angle

118.10

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
9.38	9.4255	29.4	(0,0,0,1)
18.83	4.7128	88.9	(0,0,0,2)
20.25	4.3852	7.7	(0,1,-1,0)
20.25	4.3852	7.7	(1,0,-1,0)
20.64	4.3029	48.0	(1,-1,0,0)
21.16	4.1984	37.6	(1,0,-1,-1)
22.72	3.9143	5.7	(1,-1,0,-1)
22.72	3.9143	5.7	(1,-1,0,1)
23.50	3.7856	36.0	(0,1,-1,1)
23.50	3.7855	36.0	(1,0,-1,1)
25.82	3.4508	3.6	(1,0,-1,-2)
25.82	3.4508	3.6	(0,1,-1,-2)
28.08	3.1776	8.5	(1,-1,0,-2)
28.08	3.1776	8.5	(1,-1,0,2)
28.41	3.1418	6.5	(0,0,0,3)
29.64	3.0141	3.1	(0,1,-1,2)
29.64	3.0141	3.1	(1,0,-1,2)
32.75	2.7345	13.8	(1,0,-1,-3)
32.75	2.7345	13.8	(0,1,-1,-3)
35.01	2.5633	1.1	(1,1,-2,-1)
35.22	2.5483	16.9	(1,1,-2,0)
35.92	2.4998	1.8	(1,-2,1,0)
35.92	2.4998	1.8	(2,-1,-1,0)
36.47	2.4637	11.6	(1,-2,1,1)

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Energy Properties

Formation Energy/atom

-1.50310

eV/atom

Energy/atom

-6.20250

eV/atom

Energy above Hull

0.1088

eV/atom

Uncorrected Energy

-5.5178

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

1.9022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019110

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

0.6883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0161

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdju aaaeaenm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764915

Reference Citation

The crystal structure and related material properties of Li5Co5(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-764915, 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_Li5Co5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01715890
_cell_length_b   5.01716306
_cell_length_c   9.54342946
_cell_angle_alpha   94.62259240
_cell_angle_beta   94.62275596
_cell_angle_gamma   118.10277192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co5(CuO6)2
_chemical_formula_sum   'Li5 Co5 Cu2 O12'
_cell_volume   209.28629112
_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  0.82515300  0.66178800  0.49174300  1.0
  Li  Li1  1  0.67759400  0.84435300  0.00717300  1.0
  Li  Li2  1  0.33821100  0.17484600  0.00825800  1.0
  Li  Li3  1  0.15564800  0.32240600  0.49282800  1.0
  Li  Li4  1  0.08153700  0.91846700  0.25000100  1.0
  Co  Co5  1  0.92018200  0.07981800  0.75000000  1.0
  Co  Co6  1  0.00000000  0.51234200  0.00715200  1.0
  Co  Co7  1  0.48765800  0.00000100  0.49284900  1.0
  Co  Co8  1  0.58690800  0.41309200  0.75000100  1.0
  Co  Co9  1  0.41374600  0.58625500  0.25000000  1.0
  Cu  Cu10  1  0.74563300  0.25436800  0.25000100  1.0
  Cu  Cu11  1  0.25406000  0.74594000  0.75000000  1.0
  O  O12  1  0.83094100  0.32157000  0.62578300  1.0
  O  O13  1  0.94006500  0.76623600  0.86027000  1.0
  O  O14  1  0.69398800  0.53334200  0.13208000  1.0
  O  O15  1  0.67842900  0.16905800  0.87421800  1.0
  O  O16  1  0.46665800  0.30601100  0.36792100  1.0
  O  O17  1  0.74910000  0.94625600  0.36551800  1.0
  O  O18  1  0.56979800  0.72407900  0.64487000  1.0
  O  O19  1  0.23376400  0.05993600  0.63973000  1.0
  O  O20  1  0.34164800  0.82553000  0.11573800  1.0
  O  O21  1  0.27592200  0.43020500  0.85513000  1.0
  O  O22  1  0.05374400  0.25090200  0.13448300  1.0
  O  O23  1  0.17447100  0.65835300  0.38426200  1.0

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