Li3(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850808 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3(CoO2)4

MP-ID

mp-850808

Elements

Sites

Density

4.4813

g/cm³

Volume

284.99

Å³

Cell a

5.7886

Cell b

5.9517

Cell c

8.2783

α Angle

87.77

β Angle

90.00

γ Angle

90.02

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
18.03	4.9203	100.0	(0,1,1)
36.36	2.4709	12.5	(2,-1,1)
36.37	2.4702	12.4	(2,1,-1)
36.45	2.4652	12.1	(0,1,-3)
36.52	2.4602	4.8	(0,2,2)
37.94	2.3714	4.0	(2,0,2)
37.94	2.3713	4.0	(2,0,-2)
37.95	2.3711	3.9	(0,2,-2)
43.63	2.0745	21.1	(2,-2,0)
43.65	2.0737	21.1	(2,2,0)
43.77	2.0680	20.8	(0,0,4)
47.58	1.9110	4.2	(0,3,-1)
47.64	1.9090	4.1	(2,-1,-3)
47.64	1.9088	4.1	(2,1,3)
56.07	1.6401	1.9	(0,3,3)
57.04	1.6147	4.7	(2,-3,-1)
57.06	1.6141	4.7	(2,3,1)
57.21	1.6101	4.7	(0,1,5)
62.46	1.4868	5.8	(0,4,0)
62.56	1.4849	5.8	(2,-2,-4)
62.57	1.4846	5.8	(2,2,4)
64.38	1.4472	5.6	(4,0,0)
64.48	1.4451	5.5	(2,-2,4)
64.50	1.4448	5.5	(2,2,-4)

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Energy Properties

Formation Energy/atom

-1.56638

eV/atom

Energy/atom

-6.48932

eV/atom

Energy above Hull

0.0677

eV/atom

Uncorrected Energy

-5.6861

eV/atom

Volume/atom

9.50

Å³

c/a Ratio

1.4301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007020

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

0.485

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaabzmmz aaaefzrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850808

Reference Citation

The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-850808, 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   5.78862159
_cell_length_b   5.95171849
_cell_length_c   8.27827828
_cell_angle_alpha   87.77059753
_cell_angle_beta   89.99939975
_cell_angle_gamma   90.02214701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CoO2)4
_chemical_formula_sum   'Li6 Co8 O16'
_cell_volume   284.98938320
_cell_formula_units_Z   2
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  0.50003200  0.00001200  0.99997200  1.0
  Li  Li1  1  0.99995400  0.49998300  0.50002600  1.0
  Li  Li2  1  0.24990600  0.74997100  0.25102000  1.0
  Li  Li3  1  0.75010000  0.25001800  0.74897600  1.0
  Li  Li4  1  0.75009300  0.74999200  0.25104500  1.0
  Li  Li5  1  0.24989500  0.24999000  0.74896000  1.0
  Co  Co6  1  0.50003300  0.49998200  0.00000000  1.0
  Co  Co7  1  0.99996200  0.00000700  0.49999400  1.0
  Co  Co8  1  0.75275600  0.24649200  0.25335000  1.0
  Co  Co9  1  0.24727900  0.75349200  0.74662500  1.0
  Co  Co10  1  0.24728600  0.24647600  0.25347300  1.0
  Co  Co11  1  0.75272800  0.75354700  0.74654300  1.0
  Co  Co12  1  0.50002300  0.00003700  0.49999500  1.0
  Co  Co13  1  0.99999400  0.49997800  0.00000600  1.0
  O  O14  1  0.50025900  0.01359200  0.25894200  1.0
  O  O15  1  0.00029400  0.51651800  0.75746300  1.0
  O  O16  1  0.49972600  0.98640200  0.74106000  1.0
  O  O17  1  0.99971600  0.48350800  0.24254200  1.0
  O  O18  1  0.99991000  0.01235900  0.26496800  1.0
  O  O19  1  0.50007800  0.51367500  0.77217400  1.0
  O  O20  1  0.24092000  0.22621900  0.49271600  1.0
  O  O21  1  0.73756600  0.72318400  0.99237500  1.0
  O  O22  1  0.24091600  0.77383500  0.50739600  1.0
  O  O23  1  0.73775400  0.27676500  0.00769600  1.0
  O  O24  1  0.75903800  0.22616200  0.49268500  1.0
  O  O25  1  0.26227900  0.72324400  0.99222700  1.0
  O  O26  1  0.75902700  0.77378400  0.50726500  1.0
  O  O27  1  0.26247300  0.27681600  0.00764900  1.0
  O  O28  1  0.99994600  0.98768100  0.73503200  1.0
  O  O29  1  0.50005600  0.48627900  0.22782500  1.0

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