Li(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771014 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li(CoO2)2

MP-ID

mp-771014

Elements

Sites

Density

4.9462

g/cm³

Volume

253.54

Å³

Cell a

5.6690

Cell b

5.6690

Cell c

9.1100

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.49	4.5550	65.7	(0,0,0,2)
20.55	4.3218	100.0	(1,0,-1,1)
26.70	3.3392	39.7	(1,0,-1,2)
34.74	2.5826	32.7	(1,0,-1,3)
36.61	2.4547	16.5	(2,0,-2,0)
37.37	2.4066	56.6	(2,-1,-1,2)
37.96	2.3702	56.7	(2,0,-2,1)
39.57	2.2775	7.9	(0,0,0,4)
41.80	2.1609	36.3	(2,0,-2,2)
47.64	1.9090	59.7	(2,0,-2,3)
50.17	1.8183	8.4	(3,-1,-2,1)
51.47	1.7754	2.3	(2,-1,-1,4)
53.31	1.7185	8.8	(3,-1,-2,2)
53.66	1.7082	1.7	(1,0,-1,5)
55.00	1.6696	22.4	(2,0,-2,4)
58.27	1.5834	21.6	(3,-1,-2,3)
60.07	1.5401	13.2	(3,0,-3,2)
61.03	1.5183	1.8	(0,0,0,6)
63.60	1.4630	43.5	(2,0,-2,5)
64.21	1.4506	1.3	(1,0,-1,6)
65.91	1.4172	39.2	(4,-2,-2,0)
69.46	1.3533	9.4	(4,-2,-2,2)
69.84	1.3467	5.2	(4,-1,-3,1)
70.34	1.3384	7.3	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-1.36582

eV/atom

Energy/atom

-6.50404

eV/atom

Energy above Hull

0.1407

eV/atom

Uncorrected Energy

-5.6435

eV/atom

Volume/atom

9.06

Å³

c/a Ratio

1.6070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.7864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058320

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

0.468

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabugcy aaadxanw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771014

Reference Citation

The crystal structure and related material properties of Li(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-771014, 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   5.66894802
_cell_length_b   5.66894802
_cell_length_c   9.11001700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)2
_chemical_formula_sum   'Li4 Co8 O16'
_cell_volume   253.54483474
_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  0.33333300  0.66666700  0.89409900  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99830100  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49830100  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39409900  1.0
  Co  Co4  1  0.16567300  0.83432700  0.21058300  1.0
  Co  Co5  1  0.33333300  0.66666700  0.48290500  1.0
  Co  Co6  1  0.16567300  0.33134700  0.21058300  1.0
  Co  Co7  1  0.66865300  0.83432700  0.21058300  1.0
  Co  Co8  1  0.33134700  0.16567300  0.71058300  1.0
  Co  Co9  1  0.66666700  0.33333300  0.98290500  1.0
  Co  Co10  1  0.83432700  0.66865300  0.71058300  1.0
  Co  Co11  1  0.83432700  0.16567300  0.71058300  1.0
  O  O12  1  0.16181700  0.83818300  0.60314700  1.0
  O  O13  1  0.04118900  0.52059400  0.33762700  1.0
  O  O14  1  0.33333300  0.66666700  0.10637700  1.0
  O  O15  1  0.00000000  0.00000000  0.30866200  1.0
  O  O16  1  0.00000000  0.00000000  0.80866200  1.0
  O  O17  1  0.16181700  0.32363500  0.60314700  1.0
  O  O18  1  0.47940600  0.95881100  0.33762700  1.0
  O  O19  1  0.47940600  0.52059400  0.33762700  1.0
  O  O20  1  0.32363500  0.16181700  0.10314700  1.0
  O  O21  1  0.67636500  0.83818300  0.60314700  1.0
  O  O22  1  0.52059400  0.47940600  0.83762700  1.0
  O  O23  1  0.52059400  0.04118900  0.83762700  1.0
  O  O24  1  0.66666700  0.33333300  0.60637700  1.0
  O  O25  1  0.83818300  0.67636500  0.10314700  1.0
  O  O26  1  0.95881100  0.47940600  0.83762700  1.0
  O  O27  1  0.83818300  0.16181700  0.10314700  1.0

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