Li3Co3NiO8

High-Entropy Materials HEA

MP-ID: mp-759916 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li3Co3NiO8

MP-ID

mp-759916

Elements

Sites

Density

5.0071

g/cm³

Volume

254.90

Å³

Cell a

5.6422

Cell b

5.6422

Cell c

9.2458

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.20	4.6229	86.6	(0,0,0,2)
20.56	4.3201	47.9	(1,-1,0,1)
20.56	4.3201	95.8	(1,0,-1,1)
26.54	3.3582	52.2	(1,0,-1,2)
34.40	2.6067	54.4	(1,0,-1,3)
36.79	2.4432	9.8	(2,-2,0,0)
36.79	2.4432	19.5	(2,0,-2,0)
37.34	2.4081	50.0	(2,-1,-1,2)
37.34	2.4081	25.0	(1,1,-2,2)
38.10	2.3621	88.6	(2,0,-2,1)
38.97	2.3115	13.4	(0,0,0,4)
41.82	2.1601	16.8	(2,-2,0,2)
41.82	2.1601	33.5	(2,0,-2,2)
43.30	2.0895	1.3	(1,0,-1,4)
47.49	1.9146	100.0	(2,0,-2,3)
50.39	1.8111	9.1	(3,-1,-2,1)
50.39	1.8111	4.5	(2,1,-3,1)
51.08	1.7880	5.3	(2,-1,-1,4)
52.94	1.7295	1.6	(1,0,-1,5)
53.42	1.7151	4.9	(3,-2,-1,2)
53.42	1.7151	9.8	(3,-1,-2,2)
54.66	1.6791	38.8	(2,0,-2,4)
58.24	1.5842	29.7	(3,-1,-2,3)
60.04	1.5410	2.4	(0,0,0,6)

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Energy Properties

Formation Energy/atom

-1.45230

eV/atom

Energy/atom

-6.28502

eV/atom

Energy above Hull

0.1240

eV/atom

Uncorrected Energy

-5.4216

eV/atom

Volume/atom

8.50

Å³

c/a Ratio

1.6387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.6649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0160

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbok aaacyjwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759916

Reference Citation

The crystal structure and related material properties of Li3Co3NiO8 were obtained from the Materials Project database (MP-ID: mp-759916, 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_Li3Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64222459
_cell_length_b   5.64222459
_cell_length_c   9.24581500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co3NiO8
_chemical_formula_sum   'Li6 Co6 Ni2 O16'
_cell_volume   254.90393486
_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  0.16936600  0.83063400  0.55259400  1.0
  Li  Li1  1  0.16936600  0.33873200  0.55259400  1.0
  Li  Li2  1  0.66126800  0.83063400  0.55259400  1.0
  Li  Li3  1  0.33873200  0.16936600  0.05259400  1.0
  Li  Li4  1  0.83063400  0.66126800  0.05259400  1.0
  Li  Li5  1  0.83063400  0.16936600  0.05259400  1.0
  Co  Co6  1  0.16721500  0.83278500  0.28554000  1.0
  Co  Co7  1  0.16721500  0.33442900  0.28554000  1.0
  Co  Co8  1  0.66557100  0.83278500  0.28554000  1.0
  Co  Co9  1  0.33442900  0.16721500  0.78554000  1.0
  Co  Co10  1  0.83278500  0.66557100  0.78554000  1.0
  Co  Co11  1  0.83278500  0.16721500  0.78554000  1.0
  Ni  Ni12  1  0.33333300  0.66666700  0.00772100  1.0
  Ni  Ni13  1  0.66666700  0.33333300  0.50772100  1.0
  O  O14  1  0.00000000  0.00000000  0.67803500  1.0
  O  O15  1  0.15365700  0.84634300  0.89875800  1.0
  O  O16  1  0.03211800  0.51605900  0.16721400  1.0
  O  O17  1  0.15365700  0.30731400  0.89875800  1.0
  O  O18  1  0.00000000  0.00000000  0.17803500  1.0
  O  O19  1  0.33333300  0.66666700  0.39651600  1.0
  O  O20  1  0.48394100  0.96788200  0.16721400  1.0
  O  O21  1  0.48394100  0.51605900  0.16721400  1.0
  O  O22  1  0.30731400  0.15365700  0.39875800  1.0
  O  O23  1  0.69268600  0.84634300  0.89875800  1.0
  O  O24  1  0.51605900  0.48394100  0.66721400  1.0
  O  O25  1  0.66666700  0.33333300  0.89651600  1.0
  O  O26  1  0.51605900  0.03211800  0.66721400  1.0
  O  O27  1  0.84634300  0.69268600  0.39875800  1.0
  O  O28  1  0.96788200  0.48394100  0.66721400  1.0
  O  O29  1  0.84634300  0.15365700  0.39875800  1.0

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