Li2Co3NiO8

High-Entropy Materials HEA

MP-ID: mp-778768 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2Co3NiO8

MP-ID

mp-778768

Elements

Sites

Density

4.6496

g/cm³

Volume

134.77

Å³

Cell a

5.6405

Cell b

5.6405

Cell c

5.8244

α Angle

61.37

β Angle

61.37

γ Angle

61.08

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
18.33	4.8396	100.0	(0,0,1)
36.94	2.4337	22.4	(2,0,1)
37.15	2.4198	4.7	(0,0,2)
37.55	2.3956	10.1	(2,2,1)
38.52	2.3370	6.8	(2,0,0)
39.10	2.3038	3.2	(2,2,2)
44.38	2.0414	34.6	(2,0,2)
44.91	2.0183	16.5	(2,2,0)
48.40	1.8806	6.4	(2,0,-1)
48.87	1.8635	3.3	(2,2,3)
57.09	1.6132	1.3	(0,0,3)
58.08	1.5882	9.6	(2,0,3)
58.53	1.5770	4.8	(2,2,-1)
63.64	1.4621	8.8	(2,0,-2)
64.03	1.4542	4.4	(2,2,4)
65.09	1.4331	4.8	(2,-2,0)
66.30	1.4099	8.9	(4,2,2)
68.25	1.3741	4.4	(2,-2,1)
69.43	1.3537	4.0	(4,2,3)
69.44	1.3535	4.3	(4,2,1)
76.04	1.2516	1.7	(2,0,4)
77.39	1.2331	1.3	(2,-2,2)
77.64	1.2298	2.1	(4,0,1)
78.51	1.2184	1.2	(4,2,4)

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Energy Properties

Formation Energy/atom

-1.38216

eV/atom

Energy/atom

-6.42372

eV/atom

Energy above Hull

0.0561

eV/atom

Uncorrected Energy

-5.4987

eV/atom

Volume/atom

9.63

Å³

c/a Ratio

1.0326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037100

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

0.8502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9598

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkym aaadbeqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778768

Reference Citation

The crystal structure and related material properties of Li2Co3NiO8 were obtained from the Materials Project database (MP-ID: mp-778768, 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_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64048942
_cell_length_b   5.64048942
_cell_length_c   5.82440342
_cell_angle_alpha   61.36683484
_cell_angle_beta   61.36683484
_cell_angle_gamma   61.08049545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co3NiO8
_chemical_formula_sum   'Li2 Co3 Ni1 O8'
_cell_volume   134.77308949
_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  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.76362800  0.76362800  0.19849600  1.0
  O  O7  1  0.26176700  0.26176700  0.20319700  1.0
  O  O8  1  0.76001600  0.27860600  0.21122100  1.0
  O  O9  1  0.27860600  0.76001600  0.21122100  1.0
  O  O10  1  0.72139400  0.23998400  0.78877900  1.0
  O  O11  1  0.23998400  0.72139400  0.78877900  1.0
  O  O12  1  0.73823300  0.73823300  0.79680300  1.0
  O  O13  1  0.23637200  0.23637200  0.80150400  1.0

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