Li3Co3NiO8

High-Entropy Materials HEA

MP-ID: mp-777820 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Co3NiO8

MP-ID

mp-777820

Elements

Sites

Density

4.5006

g/cm³

Volume

141.80

Å³

Cell a

5.8576

Cell b

5.7706

Cell c

5.8983

α Angle

60.90

β Angle

90.00

γ Angle

120.50

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
18.22	4.8687	100.0	(0,0,1)
36.11	2.4873	25.9	(2,-2,-1)
36.69	2.4495	12.0	(0,2,1)
36.93	2.4343	5.0	(0,0,2)
37.73	2.3840	8.6	(2,-2,0)
38.21	2.3556	4.1	(0,2,2)
43.56	2.0775	21.2	(2,-2,-2)
43.56	2.0775	21.2	(2,0,2)
44.13	2.0521	20.3	(0,2,0)
47.66	1.9082	4.1	(2,0,-1)
47.66	1.9082	4.1	(2,-2,1)
47.98	1.8961	4.2	(0,2,3)
56.72	1.6229	1.8	(0,0,3)
57.25	1.6093	4.8	(2,-2,-3)
57.25	1.6093	4.8	(2,0,3)
57.77	1.5958	4.8	(0,2,-1)
62.87	1.4781	11.2	(2,0,-2)
63.08	1.4737	5.6	(0,2,4)
63.53	1.4644	5.8	(4,-2,0)
64.62	1.4424	5.5	(2,-4,-2)
64.62	1.4424	5.5	(2,2,2)
66.70	1.4023	2.3	(4,-2,-1)
66.70	1.4023	2.3	(4,-2,1)
67.70	1.3840	2.2	(2,-4,-3)

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Energy Properties

Formation Energy/atom

-1.50675

eV/atom

Energy/atom

-6.33948

eV/atom

Energy above Hull

0.0695

eV/atom

Uncorrected Energy

-5.4761

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

1.0070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0322

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014330

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)

aaabzkzy aaaeckyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777820

Reference Citation

The crystal structure and related material properties of Li3Co3NiO8 were obtained from the Materials Project database (MP-ID: mp-777820, 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   5.85754854
_cell_length_b   5.77054742
_cell_length_c   5.89830048
_cell_angle_alpha   60.89682397
_cell_angle_beta   90.00000884
_cell_angle_gamma   120.50000670
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co3NiO8
_chemical_formula_sum   'Li3 Co3 Ni1 O8'
_cell_volume   141.79616519
_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  0.00000000  0.50000000  0.50000000  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  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.28174000  0.02398300  0.21210900  1.0
  O  O8  1  0.26987400  0.53974900  0.21962400  1.0
  O  O9  1  0.74224300  0.02398300  0.21210900  1.0
  O  O10  1  0.75228500  0.50456800  0.22740000  1.0
  O  O11  1  0.24771500  0.49543200  0.77260000  1.0
  O  O12  1  0.25775700  0.97601700  0.78789100  1.0
  O  O13  1  0.73012600  0.46025100  0.78037600  1.0
  O  O14  1  0.71826000  0.97601700  0.78789100  1.0

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