Li5(CoO2)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765274 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5(CoO2)8

MP-ID

mp-765274

Elements

Sites

Density

4.3893

g/cm³

Volume

288.34

Å³

Cell a

2.8910

Cell b

9.9124

Cell c

10.9880

α Angle

113.66

β Angle

91.17

γ Angle

89.98

Space Group

Point Group

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
17.63	5.0310	100.0	(0,0,2)
35.69	2.5155	4.8	(0,0,4)
35.96	2.4974	7.8	(1,2,-1)
36.72	2.4476	6.9	(1,-2,0)
36.94	2.4337	6.6	(0,4,-1)
37.55	2.3950	7.8	(1,-2,2)
37.91	2.3732	7.5	(0,4,-3)
39.58	2.2771	1.6	(1,-2,-1)
39.71	2.2697	1.3	(0,4,0)
40.18	2.2444	7.8	(1,2,1)
40.46	2.2297	7.9	(1,2,-3)
41.14	2.1944	1.8	(1,-2,3)
41.54	2.1742	1.8	(0,4,-4)
44.24	2.0475	8.3	(1,-2,-2)
44.30	2.0449	8.1	(0,4,1)
45.08	2.0111	1.5	(1,2,2)
45.46	1.9952	1.3	(1,2,-4)
46.37	1.9583	7.0	(1,-2,4)
46.79	1.9415	7.1	(0,4,-5)
51.34	1.7797	6.0	(1,2,3)
51.80	1.7650	6.1	(1,2,-5)
54.74	1.6770	1.2	(0,0,6)
57.43	1.6045	4.5	(0,4,3)
57.49	1.6030	4.2	(1,-2,-4)

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Energy Properties

Formation Energy/atom

-1.49488

eV/atom

Energy/atom

-6.52175

eV/atom

Energy above Hull

0.0776

eV/atom

Uncorrected Energy

-5.6909

eV/atom

Volume/atom

9.94

Å³

c/a Ratio

3.8008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2015

J/mol·K

Ω Parameter

0.5071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9923

smaller = more stable mixing

VEC

4.862

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.643

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8979

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

O-rich Multi-Component

Matrix Element

O · 0.552

Related Tasks

Related computation task IDs (1)

aaaefvyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765274

Reference Citation

The crystal structure and related material properties of Li5(CoO2)8 were obtained from the Materials Project database (MP-ID: mp-765274, 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_Li5(CoO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89094600
_cell_length_b   9.91239648
_cell_length_c   10.98796078
_cell_angle_alpha   113.65974584
_cell_angle_beta   91.16894420
_cell_angle_gamma   89.98215648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(CoO2)8
_chemical_formula_sum   'Li5 Co8 O16'
_cell_volume   288.33580589
_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  0.22954300  0.17049100  0.75028100  1.0
  Li  Li1  1  0.49771600  0.51481700  0.74864400  1.0
  Li  Li2  1  0.03280700  0.22451700  0.25161100  1.0
  Li  Li3  1  0.95173000  0.79617100  0.74749400  1.0
  Li  Li4  1  0.02697800  0.72609600  0.24890800  1.0
  Co  Co5  1  0.00299600  0.00277100  0.00203000  1.0
  Co  Co6  1  0.51034000  0.25003600  0.00555800  1.0
  Co  Co7  1  0.23822200  0.12108800  0.49084800  1.0
  Co  Co8  1  0.00217200  0.49056800  0.99911500  1.0
  Co  Co9  1  0.73615700  0.37935900  0.50425600  1.0
  Co  Co10  1  0.50009900  0.74626000  0.99526800  1.0
  Co  Co11  1  0.25689000  0.61992000  0.49195600  1.0
  Co  Co12  1  0.74594100  0.87637500  0.50709000  1.0
  O  O13  1  0.00382700  0.12636400  0.90429400  1.0
  O  O14  1  0.74137300  0.08709200  0.60399800  1.0
  O  O15  1  0.50066500  0.35712700  0.89374700  1.0
  O  O16  1  0.73797300  0.17414100  0.39664500  1.0
  O  O17  1  0.24346300  0.34203300  0.60179500  1.0
  O  O18  1  0.98552100  0.62039400  0.89388300  1.0
  O  O19  1  0.51365300  0.13820900  0.11153400  1.0
  O  O20  1  0.22510100  0.41449200  0.40383000  1.0
  O  O21  1  0.71993700  0.59071200  0.60757300  1.0
  O  O22  1  0.77357300  0.66848600  0.39818300  1.0
  O  O23  1  0.01701100  0.36970700  0.09909900  1.0
  O  O24  1  0.49449500  0.85779500  0.89141900  1.0
  O  O25  1  0.50232700  0.63872200  0.10192100  1.0
  O  O26  1  0.25743600  0.83170200  0.60236400  1.0
  O  O27  1  0.23685400  0.90854700  0.40638900  1.0
  O  O28  1  0.01575200  0.86443200  0.09026400  1.0

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