Li4(CoO2)9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850020 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4(CoO2)9

MP-ID

mp-850020

Elements

Sites

Density

4.7810

g/cm³

Volume

587.77

Å³

Cell a

8.6974

Cell b

23.9432

Cell c

2.8225

α Angle

90.00

β Angle

90.00

γ Angle

89.72

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.38	11.9715	20.8	(0,2,0)
10.81	8.1875	12.1	(1,1,0)
10.84	8.1620	12.5	(1,-1,0)
12.55	7.0527	6.2	(1,2,0)
12.61	7.0202	6.3	(1,-2,0)
14.80	5.9857	29.3	(0,4,0)
15.03	5.8946	18.9	(1,3,0)
15.10	5.8662	18.9	(1,-3,0)
17.95	4.9420	93.0	(1,4,0)
18.03	4.9197	91.2	(1,-4,0)
20.42	4.3487	100.0	(2,0,0)
20.74	4.2823	34.3	(2,1,0)
20.78	4.2750	33.6	(2,-1,0)
21.14	4.2034	36.6	(1,5,0)
21.22	4.1862	37.6	(1,-5,0)
23.25	3.8264	5.1	(2,3,0)
23.34	3.8108	4.8	(2,-3,0)
24.50	3.6336	13.1	(1,6,0)
24.59	3.6203	12.9	(1,-6,0)
29.85	2.9929	13.5	(0,8,0)
31.57	2.8342	2.2	(1,8,0)
31.66	2.8258	2.2	(1,-8,0)
31.70	2.8225	1.0	(0,0,1)
32.82	2.7292	4.3	(3,3,0)

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Energy Properties

Formation Energy/atom

-1.34636

eV/atom

Energy/atom

-6.53667

eV/atom

Energy above Hull

0.1181

eV/atom

Uncorrected Energy

-5.6622

eV/atom

Volume/atom

9.48

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9950

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9389

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8062

J/mol·K

Ω Parameter

0.6204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9455

smaller = more stable mixing

VEC

5.065

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.595

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8546

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

O-rich Multi-Component

Matrix Element

O · 0.581

Related Tasks

Related computation task IDs (1)

aaabwkzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850020

Reference Citation

The crystal structure and related material properties of Li4(CoO2)9 were obtained from the Materials Project database (MP-ID: mp-850020, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li4(CoO2)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69743219
_cell_length_b   23.94320030
_cell_length_c   2.82252593
_cell_angle_alpha   90.00008112
_cell_angle_beta   90.00001130
_cell_angle_gamma   89.72214839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4(CoO2)9
_chemical_formula_sum   'Li8 Co18 O36'
_cell_volume   587.76819740
_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  0.16925290  0.99321801  0.99999838  1.0
  Li  Li1  1  0.20629864  0.20330046  0.99999964  1.0
  Li  Li2  1  0.29453694  0.70383442  0.99999844  1.0
  Li  Li3  1  0.32636104  0.49336915  -0.00000061  1.0
  Li  Li4  1  0.67288269  0.50663028  0.99999935  1.0
  Li  Li5  1  0.70472309  0.29592206  0.00000070  1.0
  Li  Li6  1  0.79382364  0.79668771  0.00000000  1.0
  Li  Li7  1  0.83056938  0.00684968  0.00000097  1.0
  Co  Co8  1  0.00006057  0.49997341  -0.00000104  1.0
  Co  Co9  1  0.01592239  0.10579200  0.99999859  1.0
  Co  Co10  1  0.01939912  0.31019783  0.00000065  1.0
  Co  Co11  1  0.14048680  0.58722004  0.50000050  1.0
  Co  Co12  1  0.14543479  0.80912722  0.50000215  1.0
  Co  Co13  1  0.35474814  0.30942622  0.50000007  1.0
  Co  Co14  1  0.35963171  0.08739475  0.49999906  1.0
  Co  Co15  1  0.48097189  0.80981716  0.00000086  1.0
  Co  Co16  1  0.48406585  0.60576104  0.99999887  1.0
  Co  Co17  1  0.49997109  0.99998296  -0.00000022  1.0
  Co  Co18  1  0.51647749  0.39423392  -0.00000351  1.0
  Co  Co19  1  0.51914257  0.19008193  0.00000084  1.0
  Co  Co20  1  0.64036081  0.91259482  0.50000418  1.0
  Co  Co21  1  0.64516326  0.69058042  0.50000080  1.0
  Co  Co22  1  0.85456192  0.19094798  0.49999786  1.0
  Co  Co23  1  0.85933732  0.41289389  0.50000137  1.0
  Co  Co24  1  0.98068765  0.68982790  0.00000104  1.0
  Co  Co25  1  0.98411828  0.89426260  0.00000043  1.0
  O  O26  1  -0.00053787  0.42113386  0.00000364  1.0
  O  O27  1  0.00098354  0.57870222  0.00000094  1.0
  O  O28  1  0.03185093  0.94250122  0.50000058  1.0
  O  O29  1  0.05200410  0.15963179  0.50000514  1.0
  O  O30  1  0.11220300  0.66573615  0.50000207  1.0
  O  O31  1  0.10258954  0.76092927  0.00000396  1.0
  O  O32  1  0.14677231  0.50811848  0.49999605  1.0
  O  O33  1  0.14963558  0.28603520  0.49999928  1.0
  O  O34  1  0.17917159  0.85954948  0.00000489  1.0
  O  O35  1  0.21839069  0.08775199  0.99999750  1.0
  O  O36  1  0.28122673  0.58838790  -0.00000006  1.0
  O  O37  1  0.32015718  0.35978998  -0.00000051  1.0
  O  O38  1  0.35132875  0.78608922  0.50000396  1.0
  O  O39  1  0.35427551  0.00693171  0.49999855  1.0
  O  O40  1  0.39824751  0.26099151  0.00000126  1.0
  O  O41  1  0.38796827  0.16540130  0.49999928  1.0
  O  O42  1  0.44801972  0.65970369  0.49999889  1.0
  O  O43  1  0.46784253  0.44206234  0.49999841  1.0
  O  O44  1  0.50270837  0.07751373  0.00000146  1.0
  O  O45  1  0.49727555  0.92248160  0.00000523  1.0
  O  O46  1  0.53212065  0.55776804  0.49999973  1.0
  O  O47  1  0.55195106  0.34022766  0.49999388  1.0
  O  O48  1  0.61196967  0.83464372  0.49999901  1.0
  O  O49  1  0.60186008  0.73899966  0.99999942  1.0
  O  O50  1  0.64564938  0.99305328  0.49999773  1.0
  O  O51  1  0.64853381  0.21405774  0.50000076  1.0
  O  O52  1  0.67957377  0.64018689  0.00000441  1.0
  O  O53  1  0.71903981  0.41164673  0.00000002  1.0
  O  O54  1  0.78165926  0.91227055  0.00000465  1.0
  O  O55  1  0.82079372  0.14050554  0.99999838  1.0
  O  O56  1  0.85074478  0.71387792  0.50000026  1.0
  O  O57  1  0.85359417  0.49195233  0.49999769  1.0
  O  O58  1  0.89716472  0.23914458  0.99999575  1.0
  O  O59  1  0.88801985  0.33428278  0.50000237  1.0
  O  O60  1  0.94804577  0.84045144  0.49999394  1.0
  O  O61  1  0.96817597  0.05756066  0.49999212  1.0

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