Li3(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-801079 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3(CoO2)4

MP-ID

mp-801079

Elements

Sites

Density

4.7255

g/cm³

Volume

135.13

Å³

Cell a

5.6682

Cell b

5.6988

Cell c

5.7402

α Angle

118.04

β Angle

91.59

γ Angle

118.96

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.56	4.7811	100.0	(0,0,1)
19.04	4.6621	43.0	(0,1,-1)
21.74	4.0881	33.8	(1,0,-1)
22.36	3.9762	41.3	(1,-1,1)
30.37	2.9428	19.0	(1,-1,-1)
30.84	2.8994	15.3	(1,0,1)
30.99	2.8860	16.0	(1,1,-1)
31.43	2.8466	15.2	(1,-2,1)
35.61	2.5210	15.4	(0,1,1)
36.40	2.4683	29.9	(0,2,-1)
36.49	2.4626	12.5	(2,-1,-1)
37.27	2.4127	9.8	(2,-1,1)
37.52	2.3974	11.2	(2,-2,1)
37.63	2.3906	15.0	(0,0,2)
38.45	2.3411	13.0	(2,-2,0)
38.47	2.3402	18.2	(2,0,0)
38.62	2.3311	21.9	(0,2,-2)
43.57	2.0774	65.7	(0,2,0)
44.31	2.0441	46.3	(2,0,-2)
45.63	1.9881	60.3	(2,-2,2)
48.01	1.8952	1.6	(2,-2,-1)
48.57	1.8744	5.9	(0,1,-3)
48.64	1.8718	6.2	(2,1,-1)
48.65	1.8717	9.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.12713

eV/atom

Energy/atom

-6.05007

eV/atom

Energy above Hull

0.5069

eV/atom

Uncorrected Energy

-5.2469

eV/atom

Volume/atom

9.01

Å³

c/a Ratio

1.0127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081400

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

0.331

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaabtpat aaabwbnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801079

Reference Citation

The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-801079, 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_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66820600
_cell_length_b   5.69874606
_cell_length_c   5.74022801
_cell_angle_alpha   118.04383518
_cell_angle_beta   91.59198605
_cell_angle_gamma   118.95784448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CoO2)4
_chemical_formula_sum   'Li3 Co4 O8'
_cell_volume   135.13026119
_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  0.49921100  0.00142200  0.00145000  1.0
  Li  Li1  1  0.99730700  0.99906900  0.50240700  1.0
  Li  Li2  1  0.49330600  0.50014200  0.00726300  1.0
  Co  Co3  1  0.99885600  0.49967100  0.50102100  1.0
  Co  Co4  1  0.00139100  0.00242000  0.00054100  1.0
  Co  Co5  1  0.49864100  0.49955000  0.50115900  1.0
  Co  Co6  1  0.49834200  0.99958700  0.50119600  1.0
  O  O7  1  0.82481400  0.06678000  0.71578700  1.0
  O  O8  1  0.71783400  0.48970300  0.28199200  1.0
  O  O9  1  0.30593100  0.04121500  0.71742100  1.0
  O  O10  1  0.20358600  0.48371300  0.28032900  1.0
  O  O11  1  0.79562800  0.51632000  0.72053400  1.0
  O  O12  1  0.69149800  0.95808800  0.28473200  1.0
  O  O13  1  0.27996100  0.51024800  0.72006600  1.0
  O  O14  1  0.17240400  0.93243100  0.28666000  1.0

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