LiCo5O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759353 · Space group: P4_332 (#212)

Materials Project API

Basic Information

Formula

LiCo5O8

MP-ID

mp-759353

Elements

Sites

Density

5.3420

g/cm³

Volume

534.16

Å³

Cell a

8.1138

Cell b

8.1138

Cell c

8.1138

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_332

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
15.44	5.7373	14.7	(1,1,0)
18.94	4.6845	3.0	(1,1,1)
24.53	3.6286	17.6	(2,1,0)
26.92	3.3125	8.0	(2,1,1)
31.18	2.8687	39.1	(2,2,0)
34.97	2.5658	2.2	(3,1,0)
36.74	2.4464	100.0	(3,1,1)
38.43	2.3423	4.1	(2,2,2)
40.07	2.2504	2.6	(3,2,0)
41.65	2.1685	2.6	(3,2,1)
44.67	2.0285	14.7	(4,0,0)
47.55	1.9124	1.6	(4,1,1)
51.62	1.7706	3.7	(4,2,1)
55.48	1.6562	13.1	(4,2,2)
57.96	1.5913	2.1	(5,1,0)
59.17	1.5615	36.1	(5,1,1)
61.55	1.5067	2.9	(5,2,0)
62.72	1.4814	1.6	(5,2,1)
65.02	1.4343	43.6	(4,4,0)
71.71	1.3162	1.2	(5,3,2)
73.87	1.2829	5.0	(6,2,0)
77.08	1.2373	9.9	(5,3,3)
78.14	1.2232	3.3	(6,2,2)
79.19	1.2095	1.7	(6,3,0)

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Energy Properties

Formation Energy/atom

-1.35727

eV/atom

Energy/atom

-6.86868

eV/atom

Energy above Hull

0.0411

eV/atom

Uncorrected Energy

-5.8911

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.9789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8743

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.561

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabtwqe aaaefugi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759353

Reference Citation

The crystal structure and related material properties of LiCo5O8 were obtained from the Materials Project database (MP-ID: mp-759353, 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_LiCo5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11380900
_cell_length_b   8.11380900
_cell_length_c   8.11380900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo5O8
_chemical_formula_sum   'Li4 Co20 O32'
_cell_volume   534.16366183
_cell_formula_units_Z   4
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  0.12500000  0.87500000  0.37500000  1.0
  Li  Li1  1  0.37500000  0.12500000  0.87500000  1.0
  Li  Li2  1  0.62500000  0.62500000  0.62500000  1.0
  Li  Li3  1  0.87500000  0.37500000  0.12500000  1.0
  Co  Co4  1  0.00008800  0.00008800  0.00008800  1.0
  Co  Co5  1  0.99991200  0.50008800  0.49991200  1.0
  Co  Co6  1  0.12536600  0.12463400  0.62500000  1.0
  Co  Co7  1  0.12463400  0.62500000  0.12536600  1.0
  Co  Co8  1  0.12500000  0.37463400  0.87536600  1.0
  Co  Co9  1  0.24991200  0.24991200  0.24991200  1.0
  Co  Co10  1  0.25008800  0.75008800  0.74991200  1.0
  Co  Co11  1  0.37536600  0.37500000  0.62536600  1.0
  Co  Co12  1  0.37500000  0.62536600  0.37536600  1.0
  Co  Co13  1  0.37463400  0.87536600  0.12500000  1.0
  Co  Co14  1  0.49991200  0.99991200  0.50008800  1.0
  Co  Co15  1  0.50008800  0.49991200  0.99991200  1.0
  Co  Co16  1  0.62500000  0.12536600  0.12463400  1.0
  Co  Co17  1  0.62536600  0.37536600  0.37500000  1.0
  Co  Co18  1  0.62463400  0.87500000  0.87463400  1.0
  Co  Co19  1  0.74991200  0.25008800  0.75008800  1.0
  Co  Co20  1  0.75008800  0.74991200  0.25008800  1.0
  Co  Co21  1  0.87536600  0.12500000  0.37463400  1.0
  Co  Co22  1  0.87463400  0.62463400  0.87500000  1.0
  Co  Co23  1  0.87500000  0.87463400  0.62463400  1.0
  O  O24  1  0.12860500  0.39099500  0.10676400  1.0
  O  O25  1  0.13801300  0.36198700  0.63801300  1.0
  O  O26  1  0.14323600  0.85900500  0.12139500  1.0
  O  O27  1  0.10676400  0.12860500  0.39099500  1.0
  O  O28  1  0.10900500  0.89323600  0.62860500  1.0
  O  O29  1  0.12139500  0.14323600  0.85900500  1.0
  O  O30  1  0.14099500  0.62139500  0.35676400  1.0
  O  O31  1  0.11198700  0.61198700  0.88801300  1.0
  O  O32  1  0.39099500  0.10676400  0.12860500  1.0
  O  O33  1  0.38801300  0.38801300  0.38801300  1.0
  O  O34  1  0.35676400  0.14099500  0.62139500  1.0
  O  O35  1  0.35900500  0.37860500  0.85676400  1.0
  O  O36  1  0.36198700  0.63801300  0.13801300  1.0
  O  O37  1  0.37860500  0.85676400  0.35900500  1.0
  O  O38  1  0.37139500  0.60900500  0.60676400  1.0
  O  O39  1  0.39323600  0.87139500  0.89099500  1.0
  O  O40  1  0.63801300  0.13801300  0.36198700  1.0
  O  O41  1  0.62139500  0.35676400  0.14099500  1.0
  O  O42  1  0.60676400  0.37139500  0.60900500  1.0
  O  O43  1  0.60900500  0.60676400  0.37139500  1.0
  O  O44  1  0.62860500  0.10900500  0.89323600  1.0
  O  O45  1  0.64323600  0.64099500  0.87860500  1.0
  O  O46  1  0.61198700  0.88801300  0.11198700  1.0
  O  O47  1  0.64099500  0.87860500  0.64323600  1.0
  O  O48  1  0.85900500  0.12139500  0.14323600  1.0
  O  O49  1  0.88801300  0.11198700  0.61198700  1.0
  O  O50  1  0.85676400  0.35900500  0.37860500  1.0
  O  O51  1  0.89323600  0.62860500  0.10900500  1.0
  O  O52  1  0.87860500  0.64323600  0.64099500  1.0
  O  O53  1  0.89099500  0.39323600  0.87139500  1.0
  O  O54  1  0.87139500  0.89099500  0.39323600  1.0
  O  O55  1  0.86198700  0.86198700  0.86198700  1.0

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