Li3(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759191 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3(CoO2)4

MP-ID

mp-759191

Elements

Sites

Density

4.7259

g/cm³

Volume

135.12

Å³

Cell a

5.7471

Cell b

5.7471

Cell c

5.7471

α Angle

60.30

β Angle

60.30

γ Angle

60.30

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.84	4.7099	100.0	(1,0,0)
18.95	4.6820	23.5	(1,1,1)
36.51	2.4610	11.0	(1,1,-1)
36.57	2.4570	23.9	(2,1,0)
36.70	2.4490	13.7	(2,2,1)
38.22	2.3550	5.4	(0,0,2)
38.22	2.3550	10.8	(2,0,0)
38.45	2.3410	5.3	(2,2,2)
44.49	2.0364	52.9	(2,0,2)
44.49	2.0364	26.5	(2,2,0)
48.62	1.8727	7.9	(2,0,-1)
48.77	1.8674	1.3	(1,1,3)
48.77	1.8674	2.6	(3,1,1)
48.91	1.8622	3.3	(3,2,2)
58.82	1.5700	6.0	(3,0,0)
58.90	1.5679	6.7	(3,0,2)
58.90	1.5679	3.4	(3,2,0)
59.03	1.5648	2.1	(3,1,3)
59.03	1.5648	1.1	(3,3,1)
64.58	1.4432	21.3	(2,0,-2)
64.90	1.4367	7.0	(2,2,4)
64.90	1.4367	14.1	(4,2,2)
67.93	1.3799	3.1	(2,-1,-2)
67.93	1.3799	1.6	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.58161

eV/atom

Energy/atom

-6.50455

eV/atom

Energy above Hull

0.0524

eV/atom

Uncorrected Energy

-5.7014

eV/atom

Volume/atom

9.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.4591

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0173

smaller = more stable mixing

VEC

4.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.813

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaabyynx aaaebwso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759191

Reference Citation

The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-759191, 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_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74708760
_cell_length_b   5.74708760
_cell_length_c   5.74708825
_cell_angle_alpha   60.29554548
_cell_angle_beta   60.29554548
_cell_angle_gamma   60.29554934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CoO2)4
_chemical_formula_sum   'Li3 Co4 O8'
_cell_volume   135.12119376
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.50000000  0.50000000  0.50000000  1.0
  O  O7  1  0.73731300  0.73731300  0.73731300  1.0
  O  O8  1  0.26654100  0.26654100  0.71872000  1.0
  O  O9  1  0.26654100  0.71872000  0.26654100  1.0
  O  O10  1  0.28128000  0.73345900  0.73345900  1.0
  O  O11  1  0.71872000  0.26654100  0.26654100  1.0
  O  O12  1  0.73345900  0.28128000  0.73345900  1.0
  O  O13  1  0.73345900  0.73345900  0.28128000  1.0
  O  O14  1  0.26268700  0.26268700  0.26268700  1.0

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