Li(CoO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759301 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Li(CoO2)3

MP-ID

mp-759301

Elements

Sites

Density

4.7922

g/cm³

Volume

193.86

Å³

Cell a

4.7839

Cell b

4.8151

Cell c

10.0701

α Angle

76.75

β Angle

76.24

γ Angle

60.23

Space Group

Point Group

Crystal System

Monoclinic

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
18.30	4.8479	100.0	(0,0,2)
37.09	2.4240	4.3	(0,0,4)
37.35	2.4079	1.8	(1,-1,0)
37.35	2.4074	1.8	(1,2,1)
37.60	2.3919	1.6	(2,1,1)
38.44	2.3420	5.1	(1,-1,1)
38.45	2.3414	5.1	(1,2,0)
38.61	2.3318	5.1	(1,-1,-1)
38.62	2.3315	5.1	(1,2,2)
38.77	2.3225	5.2	(2,1,2)
38.78	2.3222	5.2	(2,1,0)
41.73	2.1646	2.8	(1,-1,2)
41.74	2.1640	2.8	(1,2,-1)
42.05	2.1485	2.8	(1,-1,-2)
42.06	2.1484	2.8	(1,2,3)
42.12	2.1453	2.7	(2,1,3)
42.13	2.1448	2.7	(2,1,-1)
46.84	1.9396	5.4	(1,-1,3)
46.85	1.9391	5.4	(1,2,-2)
47.27	1.9229	5.4	(2,1,4)
47.28	1.9224	5.4	(2,1,-2)
47.29	1.9223	5.4	(1,2,4)
47.29	1.9223	5.4	(1,-1,-3)
53.38	1.7163	1.7	(1,-1,4)

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Energy Properties

Formation Energy/atom

-1.36058

eV/atom

Energy/atom

-6.66028

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-9.1309

eV/atom

Volume/atom

9.69

Å³

c/a Ratio

2.1050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.7471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9085

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaagblyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759301

Reference Citation

The crystal structure and related material properties of Li(CoO2)3 were obtained from the Materials Project database (MP-ID: mp-759301, 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

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Raw CIF Data

# generated using pymatgen
data_Li(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78388460
_cell_length_b   4.81506207
_cell_length_c   10.07008332
_cell_angle_alpha   76.74675308
_cell_angle_beta   76.24471594
_cell_angle_gamma   60.22827928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)3
_chemical_formula_sum   'Li2 Co6 O12'
_cell_volume   193.86224353
_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  0.08437193  0.75375927  0.75410549  1.0
  Li  Li1  1  0.90629509  0.25444295  0.25410865  1.0
  Co  Co2  1  -0.00028037  0.33365403  0.99376996  1.0
  Co  Co3  1  0.17292613  0.83375514  0.49375751  1.0
  Co  Co4  1  0.33461111  0.66440133  0.00405342  1.0
  Co  Co5  1  0.49703623  0.16444552  0.50406786  1.0
  Co  Co6  1  0.66342879  -0.00044074  0.00373223  1.0
  Co  Co7  1  0.83344371  0.49961184  0.50372424  1.0
  O  O8  1  0.03607371  0.01762138  0.90098703  1.0
  O  O9  1  0.13338926  0.47719558  0.60065181  1.0
  O  O10  1  0.19443136  0.20414152  0.40011484  1.0
  O  O11  1  0.28881005  0.97734439  0.10056710  1.0
  O  O12  1  0.36721880  0.36840063  0.90201426  1.0
  O  O13  1  0.46150163  0.79996561  0.60149311  1.0
  O  O14  1  0.54549889  0.51774392  0.40102419  1.0
  O  O15  1  0.63705776  0.29999738  0.10149020  1.0
  O  O16  1  0.70175954  0.70401770  0.90003472  1.0
  O  O17  1  0.86243825  0.86865174  0.40198024  1.0
  O  O18  1  0.80835100  0.12740931  0.59918256  1.0
  O  O19  1  0.96510913  0.62735349  0.09917159  1.0

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