Li3(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045644 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3(CoO2)4

MP-ID

mp-1045644

Elements

Sites

Density

4.3486

g/cm³

Volume

146.84

Å³

Cell a

5.8713

Cell b

5.8713

Cell c

5.2066

α Angle

73.29

β Angle

73.29

γ Angle

60.16

Space Group

C2/m

Point Group

2/m

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
18.06	4.9107	100.0	(0,0,1)
35.81	2.5078	26.1	(2,0,0)
35.83	2.5064	12.7	(2,2,1)
36.60	2.4553	4.7	(0,0,2)
37.32	2.4096	8.3	(2,0,1)
37.54	2.3959	4.0	(2,2,0)
43.11	2.0984	21.8	(2,2,2)
43.27	2.0909	42.9	(2,0,-1)
47.08	1.9303	8.2	(2,0,2)
47.43	1.9168	4.0	(2,2,-1)
56.19	1.6369	1.6	(0,0,3)
56.58	1.6266	4.9	(2,2,3)
56.86	1.6193	9.3	(2,0,-2)
62.09	1.4949	11.3	(2,0,3)
62.52	1.4856	5.5	(2,2,-2)
63.19	1.4715	6.0	(2,-2,0)
63.37	1.4678	11.9	(4,2,1)
66.31	1.4096	4.7	(2,-2,1)
66.35	1.4088	4.8	(4,2,2)
66.62	1.4038	4.4	(4,2,0)
74.54	1.2731	1.5	(2,0,-3)
74.82	1.2690	2.5	(4,0,1)
75.13	1.2646	1.3	(4,4,1)
75.20	1.2635	1.5	(4,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.52804

eV/atom

Energy/atom

-6.45098

eV/atom

Energy above Hull

0.1060

eV/atom

Uncorrected Energy

-5.6478

eV/atom

Volume/atom

9.79

Å³

c/a Ratio

0.8868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.4591

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0173

smaller = more stable mixing

VEC

4.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.813

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.460

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaachmvz aaaegcpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045644

Reference Citation

The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-1045644, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87129787
_cell_length_b   5.87129787
_cell_length_c   5.20659502
_cell_angle_alpha   73.28753568
_cell_angle_beta   73.28753568
_cell_angle_gamma   60.16499269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CoO2)4
_chemical_formula_sum   'Li3 Co4 O8'
_cell_volume   146.84485321
_cell_formula_units_Z   1
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  0.50000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.24422700  0.24422700  0.02074600  1.0
  Co  Co4  1  0.75262000  0.24738000  0.00000000  1.0
  Co  Co5  1  0.24738000  0.75262000  0.00000000  1.0
  Co  Co6  1  0.75577300  0.75577300  0.97925400  1.0
  O  O7  1  0.12545900  0.12545900  0.78648500  1.0
  O  O8  1  0.60505700  0.12828100  0.78724500  1.0
  O  O9  1  0.12828100  0.60505700  0.78724500  1.0
  O  O10  1  0.62309000  0.62309000  0.76516000  1.0
  O  O11  1  0.87454100  0.87454100  0.21351500  1.0
  O  O12  1  0.39494300  0.87171900  0.21275500  1.0
  O  O13  1  0.87171900  0.39494300  0.21275500  1.0
  O  O14  1  0.37691000  0.37691000  0.23484000  1.0

Get direct link