Li3CoNi3O8

High-Entropy Materials HEA

MP-ID: mp-760328 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li3CoNi3O8

MP-ID

mp-760328

Elements

Sites

Density

4.9607

g/cm³

Volume

256.97

Å³

Cell a

5.6831

Cell b

5.6821

Cell c

9.1863

α Angle

90.02

β Angle

89.91

γ Angle

119.97

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
19.32	4.5932	100.0	(0,0,0,2)
20.45	4.3419	34.5	(1,0,-1,1)
20.47	4.3395	34.5	(1,-1,0,1)
20.47	4.3393	34.4	(0,1,-1,1)
20.47	4.3378	34.2	(0,1,-1,-1)
20.48	4.3364	34.2	(1,0,-1,-1)
20.48	4.3356	34.3	(1,-1,0,-1)
26.52	3.3610	11.2	(1,0,-1,2)
26.53	3.3595	11.1	(1,-1,0,2)
26.54	3.3588	11.2	(0,1,-1,2)
26.55	3.3574	11.1	(0,1,-1,-2)
26.56	3.3559	11.1	(1,0,-1,-2)
26.56	3.3558	11.1	(1,-1,0,-2)
34.47	2.6019	12.7	(1,0,-1,3)
34.48	2.6011	12.7	(1,-1,0,3)
34.49	2.6005	12.6	(0,1,-1,3)
34.50	2.5995	12.6	(0,1,-1,-3)
34.52	2.5985	12.4	(1,-1,0,-3)
34.52	2.5984	12.4	(1,0,-1,-3)
36.50	2.4615	13.8	(2,0,-2,0)
36.51	2.4611	13.8	(0,2,-2,0)
36.52	2.4603	13.8	(2,-2,0,0)
37.18	2.4182	14.1	(1,1,-2,2)
37.18	2.4181	14.0	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-1.22126

eV/atom

Energy/atom

-5.87354

eV/atom

Energy above Hull

0.2196

eV/atom

Uncorrected Energy

-4.8897

eV/atom

Volume/atom

8.57

Å³

c/a Ratio

1.6164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062270

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

1.4121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0135

smaller = more stable mixing

VEC

4.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefzpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760328

Reference Citation

The crystal structure and related material properties of Li3CoNi3O8 were obtained from the Materials Project database (MP-ID: mp-760328, 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_Li3CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68312411
_cell_length_b   5.68209570
_cell_length_c   9.18631932
_cell_angle_alpha   90.02183186
_cell_angle_beta   89.91376052
_cell_angle_gamma   119.97467835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CoNi3O8
_chemical_formula_sum   'Li6 Co2 Ni6 O16'
_cell_volume   256.96742925
_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  0.16888700  0.83070800  0.05333400  1.0
  Li  Li1  1  0.66297400  0.83176800  0.05314100  1.0
  Li  Li2  1  0.16864200  0.33797100  0.05333200  1.0
  Li  Li3  1  0.83085800  0.66209400  0.55304500  1.0
  Li  Li4  1  0.33813700  0.16909400  0.55312400  1.0
  Li  Li5  1  0.83105400  0.16831300  0.55274700  1.0
  Co  Co6  1  0.33342400  0.66666300  0.50871300  1.0
  Co  Co7  1  0.66664100  0.33344300  0.00864300  1.0
  Ni  Ni8  1  0.16977900  0.83007900  0.78617700  1.0
  Ni  Ni9  1  0.66007100  0.83012000  0.78609100  1.0
  Ni  Ni10  1  0.16980400  0.33976100  0.78612500  1.0
  Ni  Ni11  1  0.83011500  0.66032800  0.28614000  1.0
  Ni  Ni12  1  0.33976500  0.16994900  0.28613900  1.0
  Ni  Ni13  1  0.83004400  0.16986500  0.28613600  1.0
  O  O14  1  0.16389000  0.83627200  0.41004700  1.0
  O  O15  1  0.48188500  0.96346400  0.65103600  1.0
  O  O16  1  0.67283600  0.83656200  0.40946100  1.0
  O  O17  1  0.33138100  0.66619200  0.89476700  1.0
  O  O18  1  0.03626700  0.51768300  0.65056900  1.0
  O  O19  1  0.48177500  0.51818300  0.65157000  1.0
  O  O20  1  0.83626600  0.67290100  0.90965300  1.0
  O  O21  1  0.16383600  0.32754400  0.40971900  1.0
  O  O22  1  0.51822400  0.48196500  0.15043700  1.0
  O  O23  1  0.66511700  0.33341400  0.39486900  1.0
  O  O24  1  0.00139200  0.00003100  0.18685900  1.0
  O  O25  1  0.96339600  0.48152700  0.15120800  1.0
  O  O26  1  0.00155300  0.00037300  0.68688200  1.0
  O  O27  1  0.32754800  0.16404600  0.90999600  1.0
  O  O28  1  0.51815300  0.03628900  0.15083700  1.0
  O  O29  1  0.83645800  0.16339600  0.90931700  1.0

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