Li3Co2NiO6

High-Entropy Materials HEA

MP-ID: mp-765538 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Co2NiO6

MP-ID

mp-765538

Elements

Sites

Density

4.7850

g/cm³

Volume

203.62

Å³

Cell a

2.8572

Cell b

11.5604

Cell c

6.5028

α Angle

103.38

β Angle

77.36

γ Angle

90.10

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
18.69	4.7489	100.0	(0,2,-1)
36.42	2.4669	13.5	(0,2,2)
36.76	2.4448	13.3	(1,-2,0)
36.83	2.4402	13.1	(1,2,1)
37.89	2.3744	5.5	(0,4,-2)
38.24	2.3537	5.0	(0,4,1)
38.35	2.3474	4.9	(1,0,-1)
38.39	2.3446	4.9	(1,0,2)
44.07	2.0549	23.4	(0,0,3)
44.56	2.0336	22.9	(1,-4,1)
44.64	2.0301	22.8	(1,4,0)
48.55	1.8753	4.3	(1,2,-2)
48.57	1.8745	4.3	(1,-2,3)
48.64	1.8719	4.3	(0,6,0)
58.20	1.5851	4.8	(0,2,-4)
58.29	1.5830	1.8	(0,6,-3)
58.76	1.5714	4.7	(1,-6,2)
58.84	1.5694	4.7	(1,6,-1)
64.26	1.4496	6.1	(1,4,-3)
64.26	1.4495	6.1	(1,-4,4)
64.49	1.4450	6.0	(0,8,-1)
64.67	1.4414	6.3	(1,-4,-2)
64.80	1.4388	6.3	(1,4,3)
65.32	1.4286	6.3	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.65895

eV/atom

Energy/atom

-6.28075

eV/atom

Energy above Hull

0.0145

eV/atom

Uncorrected Energy

-5.4525

eV/atom

Volume/atom

8.48

Å³

c/a Ratio

2.2759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.6337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0529

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.114

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxzjh aaaeajic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765538

Reference Citation

The crystal structure and related material properties of Li3Co2NiO6 were obtained from the Materials Project database (MP-ID: mp-765538, 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_Li3Co2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85724184
_cell_length_b   11.56038348
_cell_length_c   6.50276876
_cell_angle_alpha   103.38145691
_cell_angle_beta   77.35752615
_cell_angle_gamma   90.09788862
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2NiO6
_chemical_formula_sum   'Li6 Co4 Ni2 O12'
_cell_volume   203.62281849
_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  0.33304200  0.41623400  0.33201300  1.0
  Li  Li1  1  0.33319500  0.91713100  0.33363000  1.0
  Li  Li2  1  0.00052000  0.24842200  0.99529100  1.0
  Li  Li3  1  0.00236300  0.74256100  0.99484600  1.0
  Li  Li4  1  0.66061400  0.09216700  0.67335100  1.0
  Li  Li5  1  0.66449100  0.57744900  0.66748500  1.0
  Co  Co6  1  0.00246200  0.99864300  0.99627400  1.0
  Co  Co7  1  0.66263600  0.33243500  0.66835400  1.0
  Co  Co8  1  0.00055300  0.49851500  0.99556200  1.0
  Co  Co9  1  0.66490500  0.83284600  0.66841400  1.0
  Ni  Ni10  1  0.33365800  0.66445100  0.32989400  1.0
  Ni  Ni11  1  0.33152300  0.16520700  0.33271700  1.0
  O  O12  1  0.50423800  0.11022300  0.99631500  1.0
  O  O13  1  0.50133800  0.61298300  0.99589300  1.0
  O  O14  1  0.16063400  0.21901300  0.66763800  1.0
  O  O15  1  0.16317000  0.72373800  0.66945500  1.0
  O  O16  1  0.81250700  0.28662100  0.35655500  1.0
  O  O17  1  0.81537700  0.79175200  0.36562900  1.0
  O  O18  1  0.85172300  0.04244800  0.30713700  1.0
  O  O19  1  0.84464000  0.54228100  0.30895800  1.0
  O  O20  1  0.15713600  0.44811100  0.68090800  1.0
  O  O21  1  0.15954400  0.94566600  0.68072600  1.0
  O  O22  1  0.50653200  0.38327300  0.98200100  1.0
  O  O23  1  0.51064500  0.88222200  0.97850400  1.0

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