Li2CuNiO4

High-Entropy Materials HEA

MP-ID: mp-755308 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li2CuNiO4

MP-ID

mp-755308

Elements

Sites

Density

4.7562

g/cm³

Volume

69.87

Å³

Cell a

2.9341

Cell b

4.9930

Cell c

5.0319

α Angle

71.40

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
18.61	4.7692	100.0	(0,0,1)
36.02	2.4937	32.1	(1,1,0)
36.62	2.4540	13.1	(0,2,1)
37.72	2.3846	6.2	(0,0,2)
37.80	2.3802	11.7	(1,1,1)
38.03	2.3661	5.7	(0,2,0)
43.70	2.0715	50.4	(1,1,-1)
44.52	2.0352	23.0	(0,2,2)
48.07	1.8928	5.8	(0,2,-1)
48.16	1.8893	10.0	(1,1,2)
57.82	1.5948	9.5	(1,1,-2)
58.02	1.5897	2.4	(0,0,3)
58.74	1.5719	4.9	(0,2,3)
63.40	1.4671	7.1	(2,0,0)
63.62	1.4625	6.8	(0,2,-2)
63.94	1.4560	12.9	(1,1,3)
64.36	1.4476	13.3	(1,3,1)
66.71	1.4022	5.2	(2,0,1)
67.40	1.3894	4.5	(1,3,0)
67.87	1.3810	5.5	(1,3,2)
75.50	1.2592	2.8	(2,2,1)
76.19	1.2495	1.9	(2,0,2)
76.25	1.2487	2.0	(1,1,-3)
76.38	1.2468	1.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.41969

eV/atom

Energy/atom

-5.60582

eV/atom

Energy above Hull

0.0546

eV/atom

Uncorrected Energy

-4.9447

eV/atom

Volume/atom

8.73

Å³

c/a Ratio

1.7150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042920

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)

aaabzhwh aaadyjod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755308

Reference Citation

The crystal structure and related material properties of Li2CuNiO4 were obtained from the Materials Project database (MP-ID: mp-755308, 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_Li2CuNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93410500
_cell_length_b   4.99299100
_cell_length_c   5.03192066
_cell_angle_alpha   71.40219778
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNiO4
_chemical_formula_sum   'Li2 Cu1 Ni1 O4'
_cell_volume   69.86795861
_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  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.75532200  0.73768500  1.0
  O  O5  1  0.50000000  0.24530700  0.71583700  1.0
  O  O6  1  0.00000000  0.24467800  0.26231500  1.0
  O  O7  1  0.50000000  0.75469300  0.28416300  1.0

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