Li(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780322 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li(CoO2)4

MP-ID

mp-780322

Elements

Sites

Density

4.7935

g/cm³

Volume

256.81

Å³

Cell a

5.5560

Cell b

8.0229

Cell c

5.7699

α Angle

86.88

β Angle

89.99

γ Angle

90.01

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
18.47	4.8030	100.0	(0,1,1)
37.45	2.4015	4.2	(0,2,2)
37.90	2.3739	9.9	(0,3,-1)
37.92	2.3729	9.9	(2,-1,1)
37.93	2.3723	9.9	(2,1,-1)
39.47	2.2829	2.7	(2,-2,0)
39.48	2.2825	2.7	(2,2,0)
39.52	2.2805	2.7	(0,2,-2)
45.28	2.0027	14.8	(0,4,0)
45.35	1.9999	14.7	(2,0,2)
45.36	1.9994	14.7	(2,0,-2)
49.31	1.8479	2.8	(2,-3,-1)
49.32	1.8478	2.8	(2,3,1)
49.40	1.8449	2.8	(0,1,-3)
57.57	1.6010	1.2	(0,3,3)
58.99	1.5658	4.7	(0,5,1)
59.09	1.5634	4.7	(2,1,3)
59.10	1.5631	4.7	(2,-1,-3)
64.61	1.4426	3.7	(2,-4,-2)
64.61	1.4426	3.7	(2,4,2)
64.72	1.4403	3.7	(0,0,4)
67.41	1.3892	3.9	(2,-4,2)
67.42	1.3890	3.9	(4,0,0)
67.43	1.3889	3.9	(2,4,-2)

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Energy Properties

Formation Energy/atom

-1.29612

eV/atom

Energy/atom

-6.68276

eV/atom

Energy above Hull

0.0100

eV/atom

Uncorrected Energy

-9.1864

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

1.0385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.9115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8755

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.604

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaabzmld aaagbmch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780322

Reference Citation

The crystal structure and related material properties of Li(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-780322, 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_Li(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55602662
_cell_length_b   8.02285937
_cell_length_c   5.76988670
_cell_angle_alpha   86.87734785
_cell_angle_beta   89.98742701
_cell_angle_gamma   90.00940941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)4
_chemical_formula_sum   'Li2 Co8 O16'
_cell_volume   256.81208178
_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  0.50000677  0.00002080  -0.00000972  1.0
  Li  Li1  1  -0.00000146  0.49998885  0.50000704  1.0
  Co  Co2  1  0.74622746  0.25002839  0.25296277  1.0
  Co  Co3  1  0.25374898  0.74996564  0.74704516  1.0
  Co  Co4  1  0.24624189  0.24995078  0.24703273  1.0
  Co  Co5  1  0.75376925  0.75006958  0.75294625  1.0
  Co  Co6  1  0.00010140  0.49998195  0.00000626  1.0
  Co  Co7  1  0.49993222  0.00000988  0.49999524  1.0
  Co  Co8  1  -0.00008045  0.00000392  0.50001208  1.0
  Co  Co9  1  0.50006837  0.49999212  0.00001365  1.0
  O  O10  1  0.99451930  0.26835659  0.03456594  1.0
  O  O11  1  0.50546169  0.76844689  0.53461021  1.0
  O  O12  1  0.00551379  0.73162599  0.96545182  1.0
  O  O13  1  0.49448146  0.23158312  0.46538790  1.0
  O  O14  1  0.24618479  0.48507517  0.21658353  1.0
  O  O15  1  0.74954618  0.98211168  0.72045911  1.0
  O  O16  1  0.49682201  0.26512054  0.03349531  1.0
  O  O17  1  0.00322346  0.76513625  0.53346269  1.0
  O  O18  1  0.75035996  0.48200098  0.22045753  1.0
  O  O19  1  0.25376325  0.98513716  0.71666815  1.0
  O  O20  1  0.24980132  0.51800203  0.77953583  1.0
  O  O21  1  0.74605830  0.01486227  0.28335395  1.0
  O  O22  1  0.50328023  0.73484949  0.96648538  1.0
  O  O23  1  0.99667320  0.23484679  0.46651454  1.0
  O  O24  1  0.75400037  0.51490750  0.78340956  1.0
  O  O25  1  0.25029425  0.01792360  0.27955009  1.0

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