LiCoO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849273 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

LiCoO2

MP-ID

mp-849273

Elements

Sites

Density

5.1477

g/cm³

Volume

126.29

Å³

Cell a

5.6340

Cell b

5.6290

Cell c

5.6340

α Angle

120.00

β Angle

89.95

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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
19.30	4.5981	100.0	(1,1,0)
19.30	4.5981	100.0	(0,1,-1)
19.30	4.5981	100.0	(1,0,0)
19.30	4.5981	100.0	(0,0,1)
37.43	2.4029	13.4	(2,1,1)
37.43	2.4029	26.8	(1,-1,2)
37.43	2.4029	13.4	(1,0,2)
37.45	2.4013	13.5	(2,2,-1)
37.45	2.4013	13.5	(1,2,-2)
37.45	2.4013	13.5	(2,1,-1)
37.45	2.4013	13.5	(1,1,-2)
37.48	2.3998	13.5	(1,2,0)
37.48	2.3997	13.5	(0,2,-1)
37.48	2.3997	27.0	(1,-1,0)
39.18	2.2991	19.8	(2,2,0)
39.18	2.2991	19.8	(0,2,-2)
39.18	2.2991	19.8	(2,0,0)
39.18	2.2990	19.8	(0,0,2)
45.52	1.9928	93.8	(2,0,2)
45.56	1.9910	93.6	(2,2,-2)
45.60	1.9893	93.3	(0,2,0)
49.89	1.8278	4.3	(3,2,0)
49.89	1.8278	4.3	(0,2,-3)
49.89	1.8278	4.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.74506

eV/atom

Energy/atom

-6.47963

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-8.6627

eV/atom

Volume/atom

7.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0542

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.672

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzndh aaaekrbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849273

Reference Citation

The crystal structure and related material properties of LiCoO2 were obtained from the Materials Project database (MP-ID: mp-849273, 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_LiCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63403108
_cell_length_b   5.62903356
_cell_length_c   5.63400363
_cell_angle_alpha   119.99971129
_cell_angle_beta   89.94817422
_cell_angle_gamma   60.00002343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoO2
_chemical_formula_sum   'Li4 Co4 O8'
_cell_volume   126.28750788
_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  0.49998121  0.00004042  0.00001990  1.0
  Li  Li1  1  0.50006490  0.50001210  0.49998192  1.0
  Li  Li2  1  0.00005732  0.99990416  0.99986551  1.0
  Li  Li3  1  0.50001114  0.50000639  0.00000088  1.0
  Co  Co4  1  0.00000906  0.49999584  -0.00001455  1.0
  Co  Co5  1  0.00000919  0.49999205  0.49998970  1.0
  Co  Co6  1  0.50000526  0.00000147  0.49998792  1.0
  Co  Co7  1  0.00000548  0.00000684  0.49999292  1.0
  O  O8  1  0.75963582  0.98112608  0.25999610  1.0
  O  O9  1  0.76001884  0.51886313  0.25961837  1.0
  O  O10  1  0.22112902  0.51887052  0.25923465  1.0
  O  O11  1  0.75924812  0.98112805  0.72111957  1.0
  O  O12  1  0.24076285  0.01886572  0.27885732  1.0
  O  O13  1  0.77888220  0.48113610  0.74075689  1.0
  O  O14  1  0.24000117  0.48113001  0.74036374  1.0
  O  O15  1  0.24037142  0.01887413  0.73998617  1.0

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