Li4CoO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-764688 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Li4CoO4

MP-ID

mp-764688

Elements

Sites

Density

2.4935

g/cm³

Volume

802.83

Å³

Cell a

9.5014

Cell b

9.0591

Cell c

9.3283

α Angle

89.11

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
9.31	9.5014	3.9	(1,0,0)
9.76	9.0580	9.2	(0,1,0)
13.51	6.5561	1.9	(1,1,0)
16.44	5.3924	41.5	(1,1,1)
16.62	5.3354	30.0	(1,1,-1)
18.68	4.7507	4.7	(2,0,0)
19.03	4.6636	1.8	(0,0,2)
19.60	4.5290	3.5	(0,2,0)
20.99	4.2332	76.2	(2,0,1)
21.29	4.1729	38.8	(0,1,2)
21.57	4.1202	35.4	(0,1,-2)
21.74	4.0883	100.0	(1,2,0)
23.13	3.8455	40.7	(2,1,1)
23.26	3.8247	51.7	(2,1,-1)
23.28	3.8207	23.9	(1,1,2)
23.54	3.7801	27.3	(1,1,-2)
23.64	3.7640	34.0	(1,2,1)
23.89	3.7252	40.7	(1,2,-1)
28.47	3.1352	2.9	(2,1,2)
28.68	3.1126	1.7	(2,1,-2)
28.84	3.0960	1.6	(1,2,2)
29.59	3.0194	1.2	(0,3,0)
31.37	2.8512	10.9	(3,1,1)
31.47	2.8427	8.9	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.75057

eV/atom

Energy/atom

-5.59068

eV/atom

Energy above Hull

0.1213

eV/atom

Uncorrected Energy

-5.1034

eV/atom

Volume/atom

11.15

Å³

c/a Ratio

0.9818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.8772

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.3385

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1643

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.012

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

Li-rich Multi-Component

Matrix Element

Li · 0.444

Related Tasks

Related computation task IDs (2)

aaabtxfy aaaeedra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764688

Reference Citation

The crystal structure and related material properties of Li4CoO4 were obtained from the Materials Project database (MP-ID: mp-764688, 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_Li4CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50135900
_cell_length_b   9.05914400
_cell_length_c   9.32828496
_cell_angle_alpha   89.10582552
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoO4
_chemical_formula_sum   'Li32 Co8 O32'
_cell_volume   802.82669610
_cell_formula_units_Z   8
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  0.13412300  0.84853400  0.38737500  1.0
  Li  Li1  1  0.86587700  0.84853400  0.88737500  1.0
  Li  Li2  1  0.38092000  0.70147800  0.90958500  1.0
  Li  Li3  1  0.61908000  0.70147800  0.40958500  1.0
  Li  Li4  1  0.88559400  0.64811700  0.10790200  1.0
  Li  Li5  1  0.11440600  0.64811700  0.60790200  1.0
  Li  Li6  1  0.10246300  0.63933000  0.87001300  1.0
  Li  Li7  1  0.89753700  0.63933000  0.37001300  1.0
  Li  Li8  1  0.35107300  0.62839000  0.32901200  1.0
  Li  Li9  1  0.64892700  0.62839000  0.82901200  1.0
  Li  Li10  1  0.14157900  0.59841300  0.13928700  1.0
  Li  Li11  1  0.85842100  0.59841300  0.63928700  1.0
  Li  Li12  1  0.63340400  0.41033400  0.35865600  1.0
  Li  Li13  1  0.36659600  0.41033400  0.85865600  1.0
  Li  Li14  1  0.14059900  0.37712200  0.66238300  1.0
  Li  Li15  1  0.85940100  0.37712200  0.16238300  1.0
  Li  Li16  1  0.60179300  0.38159300  0.62907100  1.0
  Li  Li17  1  0.39820700  0.38159300  0.12907100  1.0
  Li  Li18  1  0.63187600  0.35033900  0.89974100  1.0
  Li  Li19  1  0.36812400  0.35033900  0.39974100  1.0
  Li  Li20  1  0.12949900  0.33180000  0.11038700  1.0
  Li  Li21  1  0.87050100  0.33180000  0.61038700  1.0
  Li  Li22  1  0.64121400  0.13697700  0.09817900  1.0
  Li  Li23  1  0.35878600  0.13697700  0.59817900  1.0
  Li  Li24  1  0.87753100  0.12973000  0.40167000  1.0
  Li  Li25  1  0.12246900  0.12973000  0.90167000  1.0
  Li  Li26  1  0.10014700  0.11033700  0.63736100  1.0
  Li  Li27  1  0.89985300  0.11033700  0.13736100  1.0
  Li  Li28  1  0.62980200  0.08433700  0.66468300  1.0
  Li  Li29  1  0.37019800  0.08433700  0.16468300  1.0
  Li  Li30  1  0.13069300  0.11406200  0.36403100  1.0
  Li  Li31  1  0.86930700  0.11406200  0.86403100  1.0
  Co  Co32  1  0.10923900  0.87409600  0.10950500  1.0
  Co  Co33  1  0.89076100  0.87409600  0.60950500  1.0
  Co  Co34  1  0.61894000  0.62377200  0.11278200  1.0
  Co  Co35  1  0.38106000  0.62377200  0.61278200  1.0
  Co  Co36  1  0.10170900  0.38843000  0.38428100  1.0
  Co  Co37  1  0.89829100  0.38843000  0.88428100  1.0
  Co  Co38  1  0.61043600  0.12916300  0.37967200  1.0
  Co  Co39  1  0.38956400  0.12916300  0.87967200  1.0
  O  O40  1  0.00765400  0.98911600  0.49865600  1.0
  O  O41  1  0.99234600  0.98911600  0.99865600  1.0
  O  O42  1  0.20874000  0.98287700  0.23109300  1.0
  O  O43  1  0.79126000  0.98287700  0.73109300  1.0
  O  O44  1  0.21113600  0.74761500  0.00676100  1.0
  O  O45  1  0.78886400  0.74761500  0.50676100  1.0
  O  O46  1  0.02100800  0.74252700  0.23230800  1.0
  O  O47  1  0.97899200  0.74252700  0.73230800  1.0
  O  O48  1  0.50805400  0.71286600  0.22935300  1.0
  O  O49  1  0.49194600  0.71286600  0.72935300  1.0
  O  O50  1  0.73362000  0.71977500  0.99293200  1.0
  O  O51  1  0.26638000  0.71977500  0.49293200  1.0
  O  O52  1  0.74792800  0.53806000  0.23893800  1.0
  O  O53  1  0.25207200  0.53806000  0.73893800  1.0
  O  O54  1  0.48941500  0.50853800  0.49235300  1.0
  O  O55  1  0.51058500  0.50853800  0.99235300  1.0
  O  O56  1  0.00232700  0.48915700  0.01418200  1.0
  O  O57  1  0.99767300  0.48915700  0.51418200  1.0
  O  O58  1  0.24056300  0.45562700  0.25634500  1.0
  O  O59  1  0.75943700  0.45562700  0.75634500  1.0
  O  O60  1  0.21158400  0.25505000  0.50290800  1.0
  O  O61  1  0.78841600  0.25505000  0.00290800  1.0
  O  O62  1  0.99859400  0.25625500  0.26757300  1.0
  O  O63  1  0.00140600  0.25625500  0.76757300  1.0
  O  O64  1  0.50086800  0.24641900  0.26369100  1.0
  O  O65  1  0.49913200  0.24641900  0.76369100  1.0
  O  O66  1  0.71580900  0.24999300  0.49549100  1.0
  O  O67  1  0.28419100  0.24999300  0.99549100  1.0
  O  O68  1  0.73868500  0.05758000  0.26493600  1.0
  O  O69  1  0.26131500  0.05758000  0.76493600  1.0
  O  O70  1  0.49348400  0.03519500  0.00037800  1.0
  O  O71  1  0.50651600  0.03519500  0.50037800  1.0

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