Li(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758972 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li(CoO2)4

MP-ID

mp-758972

Elements

Sites

Density

4.6536

g/cm³

Volume

264.53

Å³

Cell a

5.7028

Cell b

9.9048

Cell c

5.7127

α Angle

73.67

β Angle

119.85

γ Angle

106.49

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
9.45	9.3619	2.7	(0,1,0)
18.96	4.6810	100.0	(0,2,0)
19.01	4.6686	71.3	(1,0,-1)
19.03	4.6645	70.7	(1,-1,0)
19.03	4.6639	70.7	(0,1,1)
36.69	2.4494	8.6	(0,3,-1)
36.75	2.4458	9.3	(1,1,-2)
36.77	2.4440	9.2	(1,-2,1)
36.79	2.4429	8.9	(1,3,0)
36.80	2.4421	10.3	(0,0,2)
36.85	2.4394	9.5	(2,1,-1)
36.88	2.4374	9.1	(1,2,1)
36.90	2.4358	10.2	(2,0,0)
36.92	2.4349	9.2	(1,-4,-1)
36.98	2.4309	9.5	(2,-3,-1)
36.98	2.4307	9.3	(1,-3,-2)
37.00	2.4297	10.0	(2,-2,-2)
38.46	2.3405	11.3	(0,4,0)
38.57	2.3343	10.3	(2,0,-2)
38.60	2.3322	10.2	(2,-2,0)
38.61	2.3320	10.2	(0,2,2)
44.65	2.0297	53.8	(0,2,-2)
44.82	2.0223	53.3	(2,2,0)
45.01	2.0140	52.5	(2,-4,-2)

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Energy Properties

Formation Energy/atom

-1.25565

eV/atom

Energy/atom

-6.64229

eV/atom

Energy above Hull

0.0505

eV/atom

Uncorrected Energy

-5.7155

eV/atom

Volume/atom

10.17

Å³

c/a Ratio

1.0017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.9115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8755

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.577

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaabzdlc aaaefiom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758972

Reference Citation

The crystal structure and related material properties of Li(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-758972, 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)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70280495
_cell_length_b   9.90476568
_cell_length_c   5.71269450
_cell_angle_alpha   73.66857723
_cell_angle_beta   119.85144307
_cell_angle_gamma   106.49353330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)4
_chemical_formula_sum   'Li2 Co8 O16'
_cell_volume   264.52840897
_cell_formula_units_Z   2
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  0.25092200  0.25629200  0.74833800  1.0
  Li  Li1  1  0.74925000  0.74418600  0.25176600  1.0
  Co  Co2  1  0.99959600  0.49989200  0.99903600  1.0
  Co  Co3  1  0.50205000  0.00012200  0.50133500  1.0
  Co  Co4  1  0.75177100  0.25651300  0.24743900  1.0
  Co  Co5  1  0.24840900  0.74369400  0.75280200  1.0
  Co  Co6  1  0.25059600  0.25575800  0.24798300  1.0
  Co  Co7  1  0.74805600  0.74396900  0.75145200  1.0
  Co  Co8  1  0.75005900  0.25545200  0.74728400  1.0
  Co  Co9  1  0.24946300  0.74440300  0.25198500  1.0
  O  O10  1  0.61902400  0.35769100  0.37934900  1.0
  O  O11  1  0.11410600  0.84555500  0.88418200  1.0
  O  O12  1  0.88238100  0.15388300  0.11626000  1.0
  O  O13  1  0.38360300  0.64270300  0.61993500  1.0
  O  O14  1  0.10543600  0.36898300  0.34380900  1.0
  O  O15  1  0.60396700  0.85602700  0.85086600  1.0
  O  O16  1  0.39558400  0.14880800  0.60338900  1.0
  O  O17  1  0.89487200  0.63307500  0.10406800  1.0
  O  O18  1  0.65686700  0.36760000  0.89410000  1.0
  O  O19  1  0.14790200  0.85360000  0.39812500  1.0
  O  O20  1  0.85096000  0.14602500  0.60347100  1.0
  O  O21  1  0.34560200  0.63246100  0.10544000  1.0
  O  O22  1  0.10394800  0.36542000  0.89402200  1.0
  O  O23  1  0.60506900  0.85278700  0.39711600  1.0
  O  O24  1  0.39555600  0.14399100  0.14879600  1.0
  O  O25  1  0.89495300  0.63111100  0.65765200  1.0

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