Li6CoNi9O20

High-Entropy Materials HEA

MP-ID: mp-775263 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li6CoNi9O20

MP-ID

mp-775263

Elements

Sites

Density

4.5428

g/cm³

Volume

346.82

Å³

Cell a

11.5647

Cell b

11.5647

Cell c

11.7162

α Angle

65.84

β Angle

65.84

γ Angle

14.06

Space Group

C2/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
18.21	4.8716	100.0	(2,2,2)
36.13	2.4864	11.9	(3,3,-2)
36.90	2.4358	5.0	(4,4,4)
37.02	2.4285	22.9	(1,0,-2)
38.09	2.3627	4.1	(1,1,-4)
38.40	2.3444	7.7	(3,2,0)
43.26	2.0913	18.6	(5,5,0)
44.52	2.0351	35.1	(2,1,4)
48.02	1.8946	7.1	(5,4,2)
48.22	1.8871	3.8	(1,1,6)
56.69	1.6239	1.5	(6,6,6)
56.73	1.6226	5.2	(7,7,2)
58.17	1.5859	9.4	(4,3,6)
63.01	1.4752	9.5	(7,6,4)
63.56	1.4638	4.6	(3,3,8)
64.62	1.4423	9.5	(4,3,-4)
66.00	1.4155	4.7	(1,-1,0)
67.39	1.3897	4.7	(6,5,-2)
68.13	1.3764	4.3	(2,1,-6)
69.11	1.3593	4.2	(3,1,2)
76.02	1.2519	1.8	(6,5,8)
76.10	1.2508	1.5	(8,7,0)
76.13	1.2503	1.3	(4,4,-6)
77.50	1.2316	1.4	(1,0,8)

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Energy Properties

Formation Energy/atom

-1.26663

eV/atom

Energy/atom

-5.97684

eV/atom

Energy above Hull

0.0433

eV/atom

Uncorrected Energy

-4.9144

eV/atom

Volume/atom

9.63

Å³

c/a Ratio

1.0131

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0713

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9067

J/mol·K

Ω Parameter

2.3019

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9812

smaller = more stable mixing

VEC

5.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7728

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziyy aaaeapya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775263

Reference Citation

The crystal structure and related material properties of Li6CoNi9O20 were obtained from the Materials Project database (MP-ID: mp-775263, 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_Li6CoNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.56472320
_cell_length_b   11.56472320
_cell_length_c   11.71624065
_cell_angle_alpha   65.84184037
_cell_angle_beta   65.84184037
_cell_angle_gamma   14.06072712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CoNi9O20
_chemical_formula_sum   'Li6 Co1 Ni9 O20'
_cell_volume   346.82065429
_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  0.29268400  0.29268400  0.16809800  1.0
  Li  Li1  1  0.90186700  0.90186700  0.44839100  1.0
  Li  Li2  1  0.70731600  0.70731600  0.83190200  1.0
  Li  Li3  1  0.90869400  0.90869400  0.93590700  1.0
  Li  Li4  1  0.09130600  0.09130600  0.06409300  1.0
  Li  Li5  1  0.09813300  0.09813300  0.55160900  1.0
  Co  Co6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.29783100  0.29783100  0.40004800  1.0
  Ni  Ni8  1  0.29967500  0.29967500  0.90295500  1.0
  Ni  Ni9  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni10  1  0.09923300  0.09923300  0.29963500  1.0
  Ni  Ni11  1  0.70032500  0.70032500  0.09704500  1.0
  Ni  Ni12  1  0.90194200  0.90194200  0.20177800  1.0
  Ni  Ni13  1  0.09805800  0.09805800  0.79822200  1.0
  Ni  Ni14  1  0.70216900  0.70216900  0.59995200  1.0
  Ni  Ni15  1  0.90076700  0.90076700  0.70036500  1.0
  O  O16  1  0.59146100  0.59146100  0.92515300  1.0
  O  O17  1  0.61317400  0.61317400  0.66842500  1.0
  O  O18  1  0.20003900  0.20003900  0.20117700  1.0
  O  O19  1  0.19869200  0.19869200  0.71104900  1.0
  O  O20  1  0.20581400  0.20581400  0.49054400  1.0
  O  O21  1  0.41000200  0.41000200  0.57705400  1.0
  O  O22  1  0.58999800  0.58999800  0.42294600  1.0
  O  O23  1  0.20602200  0.20602200  0.98213200  1.0
  O  O24  1  0.38806900  0.38806900  0.82949300  1.0
  O  O25  1  0.38682600  0.38682600  0.33157500  1.0
  O  O26  1  0.40853900  0.40853900  0.07484700  1.0
  O  O27  1  0.61193100  0.61193100  0.17050700  1.0
  O  O28  1  0.79397800  0.79397800  0.01786800  1.0
  O  O29  1  0.00127100  0.00127100  0.89302800  1.0
  O  O30  1  0.79418600  0.79418600  0.50945600  1.0
  O  O31  1  0.80130800  0.80130800  0.28895100  1.0
  O  O32  1  0.79996100  0.79996100  0.79882300  1.0
  O  O33  1  0.00075500  0.00075500  0.39325700  1.0
  O  O34  1  0.99924500  0.99924500  0.60674300  1.0
  O  O35  1  0.99872900  0.99872900  0.10697200  1.0

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