Li(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758122 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li(CoO2)2

MP-ID

mp-758122

Elements

Sites

Density

4.7416

g/cm³

Volume

264.48

Å³

Cell a

4.8010

Cell b

5.5875

Cell c

9.8595

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

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
17.99	4.9297	100.0	(0,0,2)
36.45	2.4649	4.7	(0,0,4)
37.47	2.4005	6.6	(2,0,0)
38.38	2.3454	26.4	(1,2,1)
38.60	2.3324	1.1	(2,0,1)
41.65	2.1685	5.9	(1,2,2)
41.86	2.1582	13.4	(2,0,2)
46.68	1.9459	27.0	(1,2,3)
46.87	1.9385	2.3	(2,0,3)
53.27	1.7197	11.0	(2,0,4)
55.96	1.6432	1.0	(0,0,6)
60.63	1.5273	15.0	(1,2,5)
66.99	1.3969	3.5	(0,4,0)
68.20	1.3751	12.4	(3,2,1)
69.30	1.3560	4.3	(2,0,6)
70.01	1.3440	4.4	(0,4,2)
74.13	1.2791	4.1	(3,2,3)
77.44	1.2324	1.5	(0,0,8)
78.64	1.2166	5.0	(1,2,7)
79.36	1.2073	1.3	(2,4,0)
82.20	1.1727	3.5	(2,4,2)
82.76	1.1662	1.8	(4,0,2)
85.53	1.1354	1.3	(3,2,5)
89.36	1.0964	1.4	(2,0,8)

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Energy Properties

Formation Energy/atom

-1.45455

eV/atom

Energy/atom

-6.59278

eV/atom

Energy above Hull

0.0519

eV/atom

Uncorrected Energy

-9.0160

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

2.0536

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015060

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

0.528

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabywju aaagjdsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758122

Reference Citation

The crystal structure and related material properties of Li(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-758122, 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   4.80098445
_cell_length_b   5.58748772
_cell_length_c   9.85946244
_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   'Li4 Co8 O16'
_cell_volume   264.48443447
_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  0.65495139  0.00000000  0.75000000  1.0
  Li  Li1  1  0.34504861  0.00000000  0.25000000  1.0
  Li  Li2  1  0.15495139  0.50000000  0.75000000  1.0
  Li  Li3  1  0.84504861  0.50000000  0.25000000  1.0
  Co  Co4  1  0.74651311  0.62523822  0.50412580  1.0
  Co  Co5  1  0.25348689  0.62523822  0.00412580  1.0
  Co  Co6  1  0.24651311  0.87476178  0.50412580  1.0
  Co  Co7  1  0.75348689  0.87476178  0.00412580  1.0
  Co  Co8  1  0.75348689  0.12523822  0.49587420  1.0
  Co  Co9  1  0.24651311  0.12523822  0.99587420  1.0
  Co  Co10  1  0.74651311  0.37476178  0.99587420  1.0
  Co  Co11  1  0.25348689  0.37476178  0.49587420  1.0
  O  O12  1  0.92303005  0.62580327  0.90328454  1.0
  O  O13  1  0.40832004  0.62289506  0.60064348  1.0
  O  O14  1  0.07696995  0.62580327  0.40328454  1.0
  O  O15  1  0.59167996  0.62289506  0.10064348  1.0
  O  O16  1  0.90832004  0.87710494  0.60064348  1.0
  O  O17  1  0.42303005  0.87419673  0.90328454  1.0
  O  O18  1  0.57696995  0.87419673  0.40328454  1.0
  O  O19  1  0.09167996  0.87710494  0.10064348  1.0
  O  O20  1  0.09167996  0.12289506  0.39935652  1.0
  O  O21  1  0.57696995  0.12580327  0.09671546  1.0
  O  O22  1  0.90832004  0.12289506  0.89935652  1.0
  O  O23  1  0.42303005  0.12580327  0.59671546  1.0
  O  O24  1  0.07696995  0.37419673  0.09671546  1.0
  O  O25  1  0.40832004  0.37710494  0.89935652  1.0
  O  O26  1  0.92303005  0.37419673  0.59671546  1.0
  O  O27  1  0.59167996  0.37710494  0.39935652  1.0

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