Li6(CoO2)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761027 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li6(CoO2)5

MP-ID

mp-761027

Elements

Sites

Density

3.2105

g/cm³

Volume

256.70

Å³

Cell a

5.4447

Cell b

6.3452

Cell c

8.3510

α Angle

77.37

β Angle

76.95

γ Angle

67.42

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.50	5.0687	3.2	(0,1,1)
17.87	4.9646	98.9	(1,0,0)
25.02	3.5589	97.9	(0,1,2)
25.08	3.5510	100.0	(1,1,2)
34.34	2.6115	9.0	(1,2,-1)
34.40	2.6070	8.0	(0,2,-1)
35.89	2.5019	9.4	(1,-1,-2)
36.01	2.4938	10.0	(2,1,2)
36.19	2.4823	6.1	(2,0,0)
39.02	2.3086	6.1	(0,1,-3)
42.78	2.1137	4.5	(1,3,1)
43.13	2.0976	23.8	(2,2,-1)
43.13	2.0972	10.4	(1,1,-3)
43.28	2.0907	22.6	(1,-2,1)
43.30	2.0895	9.0	(1,-1,3)
46.69	1.9454	7.9	(2,3,1)
46.72	1.9443	7.6	(0,3,1)
47.78	1.9037	17.3	(1,2,4)
51.35	1.7794	5.5	(0,2,4)
51.47	1.7755	6.0	(2,2,4)
51.86	1.7631	2.6	(2,-1,-2)
52.01	1.7583	2.5	(3,1,2)
54.12	1.6946	13.4	(2,1,-3)
54.40	1.6864	13.1	(2,-1,3)

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Energy Properties

Formation Energy/atom

-1.63694

eV/atom

Energy/atom

-6.23695

eV/atom

Energy above Hull

0.1132

eV/atom

Uncorrected Energy

-5.5198

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.5338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.476

Element Family

Metalloid-Nonmetal

Solute Fraction

0.524

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0529

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7540

J/mol·K

Ω Parameter

0.3660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.280%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0744

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9584

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

O-rich Multi-Component

Matrix Element

O · 0.476

Related Tasks

Related computation task IDs (2)

aaabtprs aaaefxqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761027

Reference Citation

The crystal structure and related material properties of Li6(CoO2)5 were obtained from the Materials Project database (MP-ID: mp-761027, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li6(CoO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44464500
_cell_length_b   6.34520396
_cell_length_c   8.35098088
_cell_angle_alpha   77.36764142
_cell_angle_beta   76.95440219
_cell_angle_gamma   67.41628612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6(CoO2)5
_chemical_formula_sum   'Li6 Co5 O10'
_cell_volume   256.69685747
_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  0.05014800  0.29588000  0.42793300  1.0
  Li  Li1  1  0.04565500  0.16884000  0.06095400  1.0
  Li  Li2  1  0.04573500  0.73803900  0.25236200  1.0
  Li  Li3  1  0.95426500  0.26196100  0.74763800  1.0
  Li  Li4  1  0.94985200  0.70412000  0.57206700  1.0
  Li  Li5  1  0.95434500  0.83116000  0.93904600  1.0
  Co  Co6  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co7  1  0.50174600  0.29144300  0.09435000  1.0
  Co  Co8  1  0.50600300  0.89125900  0.29660900  1.0
  Co  Co9  1  0.49399700  0.10874100  0.70339100  1.0
  Co  Co10  1  0.49825400  0.70855700  0.90565000  1.0
  O  O11  1  0.24368000  0.35917300  0.59387100  1.0
  O  O12  1  0.25456400  0.58603600  0.05227600  1.0
  O  O13  1  0.25590500  0.16734900  0.22210900  1.0
  O  O14  1  0.25467500  0.76100200  0.41141800  1.0
  O  O15  1  0.24109500  0.99341000  0.85971300  1.0
  O  O16  1  0.74532500  0.23899800  0.58858200  1.0
  O  O17  1  0.74543600  0.41396400  0.94772400  1.0
  O  O18  1  0.75890500  0.00659000  0.14028700  1.0
  O  O19  1  0.75632000  0.64082700  0.40612900  1.0
  O  O20  1  0.74409500  0.83265100  0.77789100  1.0

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