Li2CoNiO4

High-Entropy Materials HEA

MP-ID: mp-761608 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2CoNiO4

MP-ID

mp-761608

Elements

Sites

Density

4.6277

g/cm³

Volume

140.31

Å³

Cell a

4.0969

Cell b

4.0851

Cell c

8.3834

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
24.18	3.6809	100.0	(1,0,1)
24.18	3.6808	100.0	(1,0,-1)
24.24	3.6723	99.4	(0,1,1)
24.24	3.6723	99.4	(0,1,-1)
37.78	2.3809	21.4	(1,1,2)
37.79	2.3809	21.4	(1,1,-2)
37.79	2.3808	21.4	(1,-1,2)
37.79	2.3808	21.4	(1,-1,-2)
39.02	2.3086	15.4	(1,0,3)
39.02	2.3086	15.4	(1,0,-3)
39.05	2.3065	15.2	(0,1,3)
39.05	2.3065	15.2	(0,1,-3)
43.16	2.0959	92.9	(0,0,4)
44.22	2.0484	95.2	(2,0,0)
44.35	2.0426	94.3	(0,2,0)
51.05	1.7890	11.7	(2,1,1)
51.05	1.7890	11.7	(2,1,-1)
51.06	1.7889	11.7	(2,-1,1)
51.06	1.7889	11.7	(2,-1,-1)
51.14	1.7861	11.7	(1,2,1)
51.14	1.7861	11.7	(1,2,-1)
51.15	1.7859	11.7	(1,-2,1)
51.15	1.7859	11.7	(1,-2,-1)
59.58	1.5518	10.2	(1,0,5)

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Energy Properties

Formation Energy/atom

-1.54916

eV/atom

Energy/atom

-6.11457

eV/atom

Energy above Hull

0.0882

eV/atom

Uncorrected Energy

-5.2487

eV/atom

Volume/atom

8.77

Å³

c/a Ratio

2.0463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4502

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010340

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.7944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.672%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0522

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.336

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyqlv aaacvqfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761608

Reference Citation

The crystal structure and related material properties of Li2CoNiO4 were obtained from the Materials Project database (MP-ID: mp-761608, 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_Li2CoNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09686336
_cell_length_b   4.08509184
_cell_length_c   8.38342672
_cell_angle_alpha   89.99998080
_cell_angle_beta   89.99947727
_cell_angle_gamma   89.99530749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoNiO4
_chemical_formula_sum   'Li4 Co2 Ni2 O8'
_cell_volume   140.30555770
_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  0.00000000  0.50000000  0.24920600  1.0
  Li  Li1  1  0.49999900  0.99999900  0.75000700  1.0
  Li  Li2  1  0.49999700  0.50000000  0.99865800  1.0
  Li  Li3  1  0.99999700  0.99999900  0.49901500  1.0
  Co  Co4  1  0.99999000  0.50000000  0.74961600  1.0
  Co  Co5  1  0.49999900  0.99999900  0.25050500  1.0
  Ni  Ni6  1  0.49999900  0.50000300  0.50077400  1.0
  Ni  Ni7  1  0.00000700  0.00000500  0.99929500  1.0
  O  O8  1  0.50000000  0.99999600  0.46732100  1.0
  O  O9  1  0.00001800  0.49999900  0.97330500  1.0
  O  O10  1  0.50000400  0.00000000  0.03319600  1.0
  O  O11  1  0.99998400  0.50000100  0.52907500  1.0
  O  O12  1  0.99999900  0.00000100  0.24104100  1.0
  O  O13  1  0.50000400  0.50000100  0.73698800  1.0
  O  O14  1  0.50000000  0.49999900  0.26322000  1.0
  O  O15  1  0.00000200  0.99999800  0.75877700  1.0

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