Li3(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759246 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3(CoO2)4

MP-ID

mp-759246

Elements

Sites

Density

4.5981

g/cm³

Volume

138.88

Å³

Cell a

5.8030

Cell b

5.6833

Cell c

5.8724

α Angle

120.45

β Angle

60.27

γ Angle

92.09

Space Group

Point Group

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
18.38	4.8270	100.0	(1,0,0)
18.77	4.7276	85.3	(1,0,1)
21.50	4.1334	37.3	(1,-1,1)
22.31	3.9849	40.7	(1,1,0)
30.13	2.9661	18.4	(1,-1,0)
30.45	2.9356	17.7	(1,-1,2)
30.56	2.9256	15.5	(1,1,-1)
31.21	2.8658	14.0	(1,1,1)
35.19	2.5504	8.7	(1,0,-1)
35.83	2.5062	8.3	(1,0,2)
36.28	2.4759	9.5	(1,-2,1)
36.35	2.4718	9.7	(1,-2,2)
37.15	2.4201	12.2	(1,2,-1)
37.26	2.4135	15.1	(2,0,0)
37.50	2.3984	10.3	(1,2,0)
38.07	2.3638	13.4	(2,0,2)
38.08	2.3632	13.1	(0,2,-2)
38.36	2.3465	12.6	(0,2,0)
42.93	2.1068	68.2	(0,0,2)
43.80	2.0667	65.6	(2,-2,2)
45.53	1.9924	59.2	(2,2,0)
47.71	1.9062	1.7	(1,-2,0)
47.86	1.9005	1.9	(1,-2,3)
48.07	1.8929	3.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.50241

eV/atom

Energy/atom

-6.42535

eV/atom

Energy above Hull

0.1316

eV/atom

Uncorrected Energy

-5.6222

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.0120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064110

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

0.443

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (1)

aaadxilk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759246

Reference Citation

The crystal structure and related material properties of Li3(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-759246, 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_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80301056
_cell_length_b   5.68327225
_cell_length_c   5.87235919
_cell_angle_alpha   120.45107368
_cell_angle_beta   60.26881008
_cell_angle_gamma   92.08755613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CoO2)4
_chemical_formula_sum   'Li3 Co4 O8'
_cell_volume   138.87533283
_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  0.99738400  0.50186600  0.00401300  1.0
  Li  Li1  1  0.49861100  0.00238000  0.00420200  1.0
  Li  Li2  1  0.49101300  0.50932100  0.51791600  1.0
  Co  Co3  1  0.99947600  0.00063000  0.50107500  1.0
  Co  Co4  1  0.99773900  0.00212300  0.00288700  1.0
  Co  Co5  1  0.99905900  0.50089700  0.50181700  1.0
  Co  Co6  1  0.49941600  0.50082500  0.00324800  1.0
  O  O7  1  0.21126900  0.26299600  0.50256800  1.0
  O  O8  1  0.21186200  0.27027200  0.05542400  1.0
  O  O9  1  0.22194700  0.76001400  0.50876600  1.0
  O  O10  1  0.22180200  0.77672400  0.04997800  1.0
  O  O11  1  0.77822400  0.22337800  0.94980700  1.0
  O  O12  1  0.77618700  0.24179600  0.49471300  1.0
  O  O13  1  0.78610800  0.73176500  0.94823100  1.0
  O  O14  1  0.78698900  0.73883600  0.50082700  1.0

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