Li10CoNi9O20

High-Entropy Materials HEA

MP-ID: mp-769507 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li10CoNi9O20

MP-ID

mp-769507

Elements

Sites

Density

4.7732

g/cm³

Volume

339.73

Å³

Cell a

21.4768

Cell b

2.7921

Cell c

5.7147

α Angle

90.00

β Angle

82.49

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
18.68	4.7505	100.0	(2,0,-1)
35.33	2.5402	18.3	(8,0,1)
37.38	2.4058	12.1	(3,1,1)
37.38	2.4058	12.1	(3,-1,1)
37.88	2.3753	5.8	(4,0,-2)
37.96	2.3702	5.6	(6,0,2)
38.56	2.3349	10.2	(5,1,0)
42.45	2.1292	27.5	(10,0,0)
45.42	1.9970	21.9	(1,1,2)
45.42	1.9970	21.9	(1,-1,2)
48.40	1.8808	10.5	(7,1,-1)
49.03	1.8580	3.9	(4,0,3)
56.32	1.6335	4.7	(12,0,-1)
58.27	1.5835	2.1	(6,0,-3)
59.74	1.5479	4.7	(1,-1,-3)
59.74	1.5479	4.7	(1,1,-3)
63.85	1.4578	13.3	(9,1,-2)
63.97	1.4554	6.7	(11,1,2)
63.97	1.4554	6.7	(11,-1,2)
65.31	1.4287	5.9	(2,0,4)
66.37	1.4086	2.1	(13,1,1)
66.37	1.4086	2.1	(13,-1,1)
67.04	1.3960	5.9	(0,2,0)
68.19	1.3752	2.9	(9,1,3)

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Energy Properties

Formation Energy/atom

-1.51755

eV/atom

Energy/atom

-5.94762

eV/atom

Energy above Hull

0.0083

eV/atom

Uncorrected Energy

-4.9915

eV/atom

Volume/atom

8.49

Å³

c/a Ratio

0.2661

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0009

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3199

J/mol·K

Ω Parameter

1.7436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.649%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0507

smaller = more stable mixing

VEC

4.725

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.067

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfrf aaaeaxee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769507

Reference Citation

The crystal structure and related material properties of Li10CoNi9O20 were obtained from the Materials Project database (MP-ID: mp-769507, 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_Li10CoNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.47679949
_cell_length_b   2.79205873
_cell_length_c   5.71465494
_cell_angle_alpha   89.99998936
_cell_angle_beta   82.48703893
_cell_angle_gamma   89.99999273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10CoNi9O20
_chemical_formula_sum   'Li10 Co1 Ni9 O20'
_cell_volume   339.73457271
_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  0.90114000  0.50000000  0.30371200  1.0
  Li  Li1  1  0.79820600  0.00000000  0.09983100  1.0
  Li  Li2  1  0.70031900  0.50000000  0.89893200  1.0
  Li  Li3  1  0.60009800  0.00000000  0.69981500  1.0
  Li  Li4  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li5  1  0.39990200  0.00000000  0.30018500  1.0
  Li  Li6  1  0.20179400  0.00000000  0.90016900  1.0
  Li  Li7  1  0.29968100  0.50000000  0.10106800  1.0
  Li  Li8  1  0.09886000  0.50000000  0.69628800  1.0
  Li  Li9  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co10  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.90314100  0.50000000  0.79792100  1.0
  Ni  Ni12  1  0.80124100  0.00000000  0.60037500  1.0
  Ni  Ni13  1  0.70033300  0.50000000  0.40014500  1.0
  Ni  Ni14  1  0.60007600  0.00000000  0.19987500  1.0
  Ni  Ni15  1  0.39992400  0.00000000  0.80012500  1.0
  Ni  Ni16  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni17  1  0.29966700  0.50000000  0.59985500  1.0
  Ni  Ni18  1  0.19875900  0.00000000  0.39962500  1.0
  Ni  Ni19  1  0.09685900  0.50000000  0.20207900  1.0
  O  O20  1  0.00069100  0.50000000  0.77194700  1.0
  O  O21  1  0.89969700  0.00000000  0.57281400  1.0
  O  O22  1  0.80145000  0.50000000  0.82939100  1.0
  O  O23  1  0.90920600  0.00000000  0.02334900  1.0
  O  O24  1  0.70037000  0.00000000  0.62580000  1.0
  O  O25  1  0.80080100  0.50000000  0.37188200  1.0
  O  O26  1  0.60010200  0.50000000  0.97468000  1.0
  O  O27  1  0.70011700  0.00000000  0.17456100  1.0
  O  O28  1  0.60000200  0.50000000  0.42506200  1.0
  O  O29  1  0.50005700  0.00000000  0.77473000  1.0
  O  O30  1  0.49994300  0.00000000  0.22527000  1.0
  O  O31  1  0.29988300  0.00000000  0.82543900  1.0
  O  O32  1  0.39999800  0.50000000  0.57493800  1.0
  O  O33  1  0.39989800  0.50000000  0.02532000  1.0
  O  O34  1  0.29963000  0.00000000  0.37420000  1.0
  O  O35  1  0.19919900  0.50000000  0.62811800  1.0
  O  O36  1  0.09079400  0.00000000  0.97665100  1.0
  O  O37  1  0.19855000  0.50000000  0.17060900  1.0
  O  O38  1  0.10030300  0.00000000  0.42718600  1.0
  O  O39  1  0.99930900  0.50000000  0.22805300  1.0

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