Li2CoNi3O8

High-Entropy Materials HEA

MP-ID: mp-887677 · Space group: P4_132 (#213)

Materials Project API

Basic Information

Formula

Li2CoNi3O8

MP-ID

mp-887677

Elements

Sites

Density

4.6219

g/cm³

Volume

541.63

Å³

Cell a

8.1791

Cell b

8.1791

Cell c

8.0964

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
18.86	4.7061	100.0	(1,1,1)
36.47	2.4638	31.8	(3,1,1)
36.75	2.4456	14.9	(1,1,3)
38.25	2.3531	14.5	(2,2,2)
44.30	2.0448	34.7	(4,0,0)
44.78	2.0241	16.6	(0,0,4)
48.54	1.8754	3.8	(3,3,1)
48.77	1.8674	7.1	(3,1,3)
58.67	1.5735	12.1	(5,1,1)
58.87	1.5687	1.9	(3,3,3)
59.26	1.5593	6.0	(1,1,5)
64.44	1.4459	10.3	(4,4,0)
64.81	1.4385	20.1	(4,0,4)
67.81	1.3821	4.8	(5,3,1)
67.99	1.3789	4.6	(5,1,3)
68.35	1.3725	4.8	(3,1,5)
76.54	1.2446	3.3	(5,3,3)
76.89	1.2399	1.7	(3,3,5)
77.48	1.2319	5.3	(6,2,2)
78.17	1.2228	2.7	(2,2,6)
81.88	1.1765	8.0	(4,4,4)
84.64	1.1451	3.2	(5,5,1)
85.14	1.1396	3.6	(5,1,5)

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Energy Properties

Formation Energy/atom

-1.24411

eV/atom

Energy/atom

-6.09235

eV/atom

Energy above Hull

0.0491

eV/atom

Uncorrected Energy

-5.0383

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

0.9899

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9972

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.8046

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.840%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9564

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyndl aaabzizr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-887677

Reference Citation

The crystal structure and related material properties of Li2CoNi3O8 were obtained from the Materials Project database (MP-ID: mp-887677, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17911800
_cell_length_b   8.17911800
_cell_length_c   8.09635600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoNi3O8
_chemical_formula_sum   'Li8 Co4 Ni12 O32'
_cell_volume   541.62979098
_cell_formula_units_Z   4
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  0.99928100  0.74992800  0.12582700  1.0
  Li  Li1  1  0.25007200  0.00071900  0.37417300  1.0
  Li  Li2  1  0.24992800  0.50071900  0.87582700  1.0
  Li  Li3  1  0.50071900  0.24992800  0.12417300  1.0
  Li  Li4  1  0.49928100  0.75007200  0.62417300  1.0
  Li  Li5  1  0.75007200  0.49928100  0.37582700  1.0
  Li  Li6  1  0.74992800  0.99928100  0.87417300  1.0
  Li  Li7  1  0.00071900  0.25007200  0.62582700  1.0
  Co  Co8  1  0.12510200  0.12510200  0.00000000  1.0
  Co  Co9  1  0.37489800  0.62510200  0.25000000  1.0
  Co  Co10  1  0.62510200  0.37489800  0.75000000  1.0
  Co  Co11  1  0.87489800  0.87489800  0.50000000  1.0
  Ni  Ni12  1  0.12613200  0.37640300  0.24864300  1.0
  Ni  Ni13  1  0.12359700  0.62613200  0.49864300  1.0
  Ni  Ni14  1  0.12221700  0.87778300  0.75000000  1.0
  Ni  Ni15  1  0.37778300  0.37778300  0.50000000  1.0
  Ni  Ni16  1  0.37640300  0.12613200  0.75135700  1.0
  Ni  Ni17  1  0.37386800  0.87640300  0.00135700  1.0
  Ni  Ni18  1  0.62613200  0.12359700  0.50135700  1.0
  Ni  Ni19  1  0.62359700  0.87386800  0.25135700  1.0
  Ni  Ni20  1  0.62221700  0.62221700  0.00000000  1.0
  Ni  Ni21  1  0.87778300  0.12221700  0.25000000  1.0
  Ni  Ni22  1  0.87640300  0.37386800  0.99864300  1.0
  Ni  Ni23  1  0.87386800  0.62359700  0.74864300  1.0
  O  O24  1  0.10906500  0.13897400  0.23445500  1.0
  O  O25  1  0.11602200  0.36037400  0.01457800  1.0
  O  O26  1  0.11022500  0.64396100  0.73462800  1.0
  O  O27  1  0.13962600  0.61602200  0.26457800  1.0
  O  O28  1  0.11010700  0.86778900  0.51561900  1.0
  O  O29  1  0.14396100  0.38977500  0.48462800  1.0
  O  O30  1  0.13897400  0.10906500  0.76554500  1.0
  O  O31  1  0.13221100  0.88989300  0.98438100  1.0
  O  O32  1  0.36778900  0.38989300  0.26561900  1.0
  O  O33  1  0.36102600  0.60906500  0.48445500  1.0
  O  O34  1  0.35603900  0.88977500  0.76537200  1.0
  O  O35  1  0.38989300  0.36778900  0.73438100  1.0
  O  O36  1  0.36037400  0.11602200  0.98542200  1.0
  O  O37  1  0.38977500  0.14396100  0.51537200  1.0
  O  O38  1  0.38397800  0.86037400  0.23542200  1.0
  O  O39  1  0.39093500  0.63897400  0.01554500  1.0
  O  O40  1  0.60906500  0.36102600  0.51554500  1.0
  O  O41  1  0.61602200  0.13962600  0.73542200  1.0
  O  O42  1  0.61022500  0.85603900  0.01537200  1.0
  O  O43  1  0.63962600  0.88397800  0.48542200  1.0
  O  O44  1  0.61010700  0.63221100  0.23438100  1.0
  O  O45  1  0.64396100  0.11022500  0.26537200  1.0
  O  O46  1  0.63897400  0.39093500  0.98445500  1.0
  O  O47  1  0.63221100  0.61010700  0.76561900  1.0
  O  O48  1  0.86778900  0.11010700  0.48438100  1.0
  O  O49  1  0.86102600  0.89093500  0.26554500  1.0
  O  O50  1  0.85603900  0.61022500  0.98462800  1.0
  O  O51  1  0.88989300  0.13221100  0.01561900  1.0
  O  O52  1  0.86037400  0.38397800  0.76457800  1.0
  O  O53  1  0.88977500  0.35603900  0.23462800  1.0
  O  O54  1  0.88397800  0.63962600  0.51457800  1.0
  O  O55  1  0.89093500  0.86102600  0.73445500  1.0

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