Li3CoNi3O8

High-Entropy Materials HEA

MP-ID: mp-757871 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3CoNi3O8

MP-ID

mp-757871

Elements

Sites

Density

4.6230

g/cm³

Volume

137.87

Å³

Cell a

5.8359

Cell b

5.7621

Cell c

5.7621

α Angle

60.00

β Angle

60.42

γ Angle

90.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.50	4.7949	100.0	(1,0,0)
36.55	2.4584	12.9	(1,-2,0)
36.55	2.4584	25.8	(1,0,2)
37.51	2.3974	5.2	(2,0,0)
38.18	2.3573	13.3	(0,2,0)
44.18	2.0500	62.2	(2,-2,0)
48.28	1.8849	12.5	(1,2,0)
57.68	1.5983	1.8	(3,0,0)
58.16	1.5862	9.7	(3,-2,0)
58.16	1.5862	4.8	(3,2,2)
63.81	1.4588	16.6	(2,2,0)
64.71	1.4405	11.3	(0,4,2)
64.71	1.4405	5.6	(2,2,4)
67.95	1.3796	11.6	(1,4,2)
67.95	1.3796	2.3	(3,2,4)
76.43	1.2462	2.7	(2,0,-2)
76.67	1.2429	3.8	(1,-4,0)
77.27	1.2348	3.9	(4,-2,2)
77.69	1.2292	1.4	(2,0,4)
80.05	1.1987	2.4	(4,0,0)
81.70	1.1786	2.6	(0,4,0)
81.70	1.1786	5.1	(4,0,4)
83.46	1.1583	5.2	(3,-2,-2)
84.68	1.1446	1.6	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.42594

eV/atom

Energy/atom

-6.07822

eV/atom

Energy above Hull

0.0150

eV/atom

Uncorrected Energy

-5.0944

eV/atom

Volume/atom

9.19

Å³

c/a Ratio

0.9874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9946

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014470

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 (2)

aaabzdlv aaaecvhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757871

Reference Citation

The crystal structure and related material properties of Li3CoNi3O8 were obtained from the Materials Project database (MP-ID: mp-757871, 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   5.83593249
_cell_length_b   5.76211037
_cell_length_c   5.76210981
_cell_angle_alpha   60.00000248
_cell_angle_beta   60.41757753
_cell_angle_gamma   90.00000481
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CoNi3O8
_chemical_formula_sum   'Li3 Co1 Ni3 O8'
_cell_volume   137.87034067
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.21650600  0.22831400  0.01180900  1.0
  O  O8  1  0.21650600  0.22831400  0.54337100  1.0
  O  O9  1  0.21650600  0.75987700  0.01180900  1.0
  O  O10  1  0.21827500  0.73942500  0.52115100  1.0
  O  O11  1  0.78172500  0.26057500  0.47884900  1.0
  O  O12  1  0.78349400  0.24012300  0.98819100  1.0
  O  O13  1  0.78349400  0.77168600  0.45662900  1.0
  O  O14  1  0.78349400  0.77168600  0.98819100  1.0

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