Li2CuNiO4

High-Entropy Materials HEA

MP-ID: mp-772597 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2CuNiO4

MP-ID

mp-772597

Elements

Sites

Density

4.5303

g/cm³

Volume

146.70

Å³

Cell a

5.6872

Cell b

6.0139

Cell c

5.6870

α Angle

64.07

β Angle

87.79

γ Angle

118.15

Space Group

C2/c

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
18.24	4.8645	94.8	(0,0,1)
18.24	4.8642	94.8	(1,-1,0)
18.60	4.7695	85.0	(1,0,0)
18.61	4.7690	84.9	(0,1,1)
33.24	2.6957	34.8	(0,1,-1)
33.24	2.6955	34.8	(1,-2,0)
33.86	2.6470	7.3	(1,1,0)
33.87	2.6468	7.3	(0,2,1)
35.89	2.5019	8.7	(1,0,2)
35.89	2.5019	8.7	(2,-1,1)
36.48	2.4629	18.9	(2,0,1)
36.48	2.4628	18.9	(1,1,2)
36.96	2.4323	26.1	(0,0,2)
36.96	2.4321	26.1	(2,-2,0)
37.17	2.4190	11.6	(1,-1,-2)
37.17	2.4189	11.6	(2,-2,-1)
37.36	2.4071	9.5	(2,-1,-1)
37.36	2.4069	9.5	(1,-2,-2)
37.72	2.3848	22.7	(2,0,0)
37.73	2.3845	22.7	(0,2,2)
39.71	2.2696	100.0	(0,2,0)
44.22	2.0481	80.3	(2,0,2)
45.51	1.9932	4.0	(1,-1,2)
45.51	1.9932	4.0	(2,-2,1)

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Energy Properties

Formation Energy/atom

-1.45286

eV/atom

Energy/atom

-5.63899

eV/atom

Energy above Hull

0.0214

eV/atom

Uncorrected Energy

-4.9779

eV/atom

Volume/atom

9.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

3.5403

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0509

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzigc aaacwbix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772597

Reference Citation

The crystal structure and related material properties of Li2CuNiO4 were obtained from the Materials Project database (MP-ID: mp-772597, 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_Li2CuNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68717094
_cell_length_b   6.01392038
_cell_length_c   5.68702224
_cell_angle_alpha   64.07062110
_cell_angle_beta   87.78599344
_cell_angle_gamma   118.14641049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNiO4
_chemical_formula_sum   'Li4 Cu2 Ni2 O8'
_cell_volume   146.70204410
_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  0.99999600  0.00000000  0.50000000  1.0
  Li  Li1  1  0.49999700  0.50000000  0.49999800  1.0
  Li  Li2  1  0.49999800  0.50000100  0.99999700  1.0
  Li  Li3  1  0.49999900  0.00000000  0.49999900  1.0
  Cu  Cu4  1  0.00001300  0.50000200  0.50000200  1.0
  Cu  Cu5  1  0.00000000  0.99999700  0.00000200  1.0
  Ni  Ni6  1  0.50000800  0.00000300  0.00001100  1.0
  Ni  Ni7  1  0.00000600  0.49999900  0.00000100  1.0
  O  O8  1  0.19256200  0.93286400  0.79256300  1.0
  O  O9  1  0.27459600  0.56713200  0.24034000  1.0
  O  O10  1  0.72540200  0.43286900  0.75965400  1.0
  O  O11  1  0.80743400  0.06713600  0.20743600  1.0
  O  O12  1  0.26414200  0.05403300  0.18900200  1.0
  O  O13  1  0.75697900  0.44599300  0.28987400  1.0
  O  O14  1  0.24301600  0.55400500  0.71012400  1.0
  O  O15  1  0.73585300  0.94596600  0.81099700  1.0

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