Li(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773076 · Space group: P4_332 (#212)

Materials Project API

Basic Information

Formula

Li(CoO2)2

MP-ID

mp-773076

Elements

Sites

Density

4.7971

g/cm³

Volume

522.85

Å³

Cell a

8.0561

Cell b

8.0561

Cell c

8.0561

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 12)

2θ	d (Å)	I	hkl
19.08	4.6512	100.0	(1,1,1)
37.01	2.4290	45.6	(3,1,1)
38.72	2.3256	13.2	(2,2,2)
45.01	2.0140	50.7	(4,0,0)
49.31	1.8482	10.2	(3,3,1)
59.64	1.5504	19.5	(5,1,1)
65.55	1.4241	29.8	(4,4,0)
68.96	1.3617	13.6	(5,3,1)
77.73	1.2285	4.8	(5,3,3)
78.80	1.2145	7.3	(6,2,2)
83.06	1.1628	7.9	(4,4,4)
86.22	1.1281	7.3	(7,1,1)

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Energy Properties

Formation Energy/atom

-1.48923

eV/atom

Energy/atom

-6.62745

eV/atom

Energy above Hull

0.0173

eV/atom

Uncorrected Energy

-5.7669

eV/atom

Volume/atom

9.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015300

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9615

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.551

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaadzvtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773076

Reference Citation

The crystal structure and related material properties of Li(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-773076, 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)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05609600
_cell_length_b   8.05609600
_cell_length_c   8.05609600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)2
_chemical_formula_sum   'Li8 Co16 O32'
_cell_volume   522.84613079
_cell_formula_units_Z   8
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  0.00266500  0.00266500  0.00266500  1.0
  Li  Li1  1  0.24733500  0.24733500  0.24733500  1.0
  Li  Li2  1  0.25266500  0.75266500  0.74733500  1.0
  Li  Li3  1  0.49733500  0.99733500  0.50266500  1.0
  Li  Li4  1  0.50266500  0.49733500  0.99733500  1.0
  Li  Li5  1  0.74733500  0.25266500  0.75266500  1.0
  Li  Li6  1  0.75266500  0.74733500  0.25266500  1.0
  Li  Li7  1  0.99733500  0.50266500  0.49733500  1.0
  Co  Co8  1  0.12241800  0.12758200  0.62500000  1.0
  Co  Co9  1  0.12500000  0.37758200  0.87241800  1.0
  Co  Co10  1  0.12500000  0.87500000  0.37500000  1.0
  Co  Co11  1  0.12758200  0.62500000  0.12241800  1.0
  Co  Co12  1  0.37241800  0.37500000  0.62241800  1.0
  Co  Co13  1  0.37500000  0.12500000  0.87500000  1.0
  Co  Co14  1  0.37500000  0.62241800  0.37241800  1.0
  Co  Co15  1  0.37758200  0.87241800  0.12500000  1.0
  Co  Co16  1  0.62241800  0.37241800  0.37500000  1.0
  Co  Co17  1  0.62500000  0.12241800  0.12758200  1.0
  Co  Co18  1  0.62500000  0.62500000  0.62500000  1.0
  Co  Co19  1  0.62758200  0.87500000  0.87758200  1.0
  Co  Co20  1  0.87241800  0.12500000  0.37758200  1.0
  Co  Co21  1  0.87500000  0.37500000  0.12500000  1.0
  Co  Co22  1  0.87500000  0.87758200  0.62758200  1.0
  Co  Co23  1  0.87758200  0.62758200  0.87500000  1.0
  O  O24  1  0.10797700  0.11101400  0.38956200  1.0
  O  O25  1  0.11043800  0.89202300  0.61101400  1.0
  O  O26  1  0.11330100  0.61330100  0.88669900  1.0
  O  O27  1  0.13898600  0.14202300  0.86043800  1.0
  O  O28  1  0.11101400  0.38956200  0.10797700  1.0
  O  O29  1  0.13669900  0.36330100  0.63669900  1.0
  O  O30  1  0.13956200  0.63898600  0.35797700  1.0
  O  O31  1  0.14202300  0.86043800  0.13898600  1.0
  O  O32  1  0.35797700  0.13956200  0.63898600  1.0
  O  O33  1  0.36043800  0.36101400  0.85797700  1.0
  O  O34  1  0.36330100  0.63669900  0.13669900  1.0
  O  O35  1  0.38898600  0.61043800  0.60797700  1.0
  O  O36  1  0.36101400  0.85797700  0.36043800  1.0
  O  O37  1  0.38669900  0.38669900  0.38669900  1.0
  O  O38  1  0.38956200  0.10797700  0.11101400  1.0
  O  O39  1  0.39202300  0.88898600  0.88956200  1.0
  O  O40  1  0.60797700  0.38898600  0.61043800  1.0
  O  O41  1  0.61043800  0.60797700  0.38898600  1.0
  O  O42  1  0.61330100  0.88669900  0.11330100  1.0
  O  O43  1  0.63898600  0.35797700  0.13956200  1.0
  O  O44  1  0.61101400  0.11043800  0.89202300  1.0
  O  O45  1  0.63669900  0.13669900  0.36330100  1.0
  O  O46  1  0.63956200  0.86101400  0.64202300  1.0
  O  O47  1  0.64202300  0.63956200  0.86101400  1.0
  O  O48  1  0.85797700  0.36043800  0.36101400  1.0
  O  O49  1  0.86043800  0.13898600  0.14202300  1.0
  O  O50  1  0.86330100  0.86330100  0.86330100  1.0
  O  O51  1  0.88898600  0.88956200  0.39202300  1.0
  O  O52  1  0.86101400  0.64202300  0.63956200  1.0
  O  O53  1  0.88669900  0.11330100  0.61330100  1.0
  O  O54  1  0.88956200  0.39202300  0.88898600  1.0
  O  O55  1  0.89202300  0.61101400  0.11043800  1.0

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