Li3Cu4NiO8

High-Entropy Materials HEA

MP-ID: mp-756343 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Cu4NiO8

MP-ID

mp-756343

Elements

Sites

Density

5.0608

g/cm³

Volume

151.49

Å³

Cell a

6.1797

Cell b

6.1797

Cell c

5.5918

α Angle

64.72

β Angle

64.72

γ Angle

53.92

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
18.07	4.9084	8.3	(0,0,1)
18.30	4.8481	19.5	(1,0,0)
18.35	4.8351	10.2	(1,1,0)
18.59	4.7721	98.6	(1,1,1)
22.47	3.9569	14.3	(1,0,1)
28.82	3.0974	7.7	(1,0,-1)
29.50	3.0282	9.2	(2,1,1)
31.59	2.8324	23.7	(1,1,-1)
31.94	2.8016	2.4	(1,-1,0)
32.03	2.7944	1.8	(1,1,2)
32.03	2.7940	6.8	(2,1,0)
32.51	2.7538	17.0	(2,2,1)
36.62	2.4542	22.8	(0,0,2)
36.86	2.4383	2.3	(1,0,2)
36.94	2.4331	28.0	(1,-1,1)
37.09	2.4240	49.0	(2,0,0)
37.19	2.4176	79.8	(2,2,0)
37.41	2.4041	2.2	(2,1,2)
37.70	2.3860	28.6	(2,2,2)
43.41	2.0844	1.6	(2,1,-1)
44.36	2.0422	1.7	(3,2,1)
45.24	2.0043	2.0	(1,0,-2)
45.54	1.9918	7.6	(2,0,-1)
45.87	1.9785	100.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.31099

eV/atom

Energy/atom

-5.52896

eV/atom

Energy above Hull

0.0471

eV/atom

Uncorrected Energy

-5.0266

eV/atom

Volume/atom

9.47

Å³

c/a Ratio

0.9049

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3290

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015370

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

4.3960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9934

smaller = more stable mixing

VEC

5.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgrn aaadbrtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756343

Reference Citation

The crystal structure and related material properties of Li3Cu4NiO8 were obtained from the Materials Project database (MP-ID: mp-756343, 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_Li3Cu4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17974229
_cell_length_b   6.17974229
_cell_length_c   5.59176842
_cell_angle_alpha   64.72407506
_cell_angle_beta   64.72407506
_cell_angle_gamma   53.91705497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu4NiO8
_chemical_formula_sum   'Li3 Cu4 Ni1 O8'
_cell_volume   151.49014388
_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  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.28081200  0.28081200  0.25577400  1.0
  O  O9  1  0.23067700  0.70411000  0.76988000  1.0
  O  O10  1  0.70411000  0.23067700  0.76988000  1.0
  O  O11  1  0.79900100  0.79900100  0.24011800  1.0
  O  O12  1  0.20099900  0.20100000  0.75988200  1.0
  O  O13  1  0.29589000  0.76932300  0.23012000  1.0
  O  O14  1  0.76932300  0.29589000  0.23012000  1.0
  O  O15  1  0.71918800  0.71918800  0.74422600  1.0

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