Li5Cu5(NiO6)2

High-Entropy Materials HEA

MP-ID: mp-770841 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Cu5(NiO6)2

MP-ID

mp-770841

Elements

Sites

Density

5.0890

g/cm³

Volume

215.95

Å³

Cell a

5.0073

Cell b

5.0073

Cell c

9.4957

α Angle

88.17

β Angle

88.17

γ Angle

114.69

Space Group

Point Group

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
9.33	9.4792	18.7	(0,0,1)
18.72	4.7396	48.3	(0,0,2)
19.54	4.5441	7.7	(1,0,0)
21.07	4.2157	27.5	(1,-1,0)
21.26	4.1794	15.4	(1,0,1)
22.11	4.0204	49.9	(1,0,-1)
23.09	3.8520	6.8	(1,-1,1)
26.49	3.3647	4.2	(1,0,2)
27.87	3.2015	4.6	(1,0,-2)
28.24	3.1597	2.2	(0,0,3)
28.33	3.1500	8.8	(1,-1,2)
33.22	2.6973	9.7	(1,1,0)
33.74	2.6569	12.5	(1,0,3)
34.02	2.6356	1.1	(1,1,1)
35.12	2.5549	1.6	(1,1,-1)
35.40	2.5358	14.3	(1,0,-3)
35.51	2.5284	1.6	(1,-1,3)
36.03	2.4925	1.9	(2,-1,0)
37.04	2.4269	12.4	(2,-1,1)
37.37	2.4061	19.4	(1,1,2)
37.56	2.3946	39.5	(2,-1,-1)
37.97	2.3698	19.7	(0,0,4)
39.40	2.2869	73.3	(1,1,-2)
39.67	2.2720	9.9	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.28526

eV/atom

Energy/atom

-5.49261

eV/atom

Energy above Hull

0.1266

eV/atom

Uncorrected Energy

-4.9374

eV/atom

Volume/atom

9.00

Å³

c/a Ratio

1.8964

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8348

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008500

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

4.1750

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0133

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.319

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhha aaaeadsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770841

Reference Citation

The crystal structure and related material properties of Li5Cu5(NiO6)2 were obtained from the Materials Project database (MP-ID: mp-770841, 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_Li5Cu5(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00729400
_cell_length_b   5.00729400
_cell_length_c   9.49574157
_cell_angle_alpha   88.17441226
_cell_angle_beta   88.17441226
_cell_angle_gamma   114.68553825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cu5(NiO6)2
_chemical_formula_sum   'Li5 Cu5 Ni2 O12'
_cell_volume   215.95146258
_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  0.84063800  0.66472300  0.25790200  1.0
  Li  Li1  1  0.66822900  0.84751000  0.74416600  1.0
  Li  Li2  1  0.33527700  0.15936200  0.74209800  1.0
  Li  Li3  1  0.15249000  0.33177100  0.25583400  1.0
  Li  Li4  1  0.08206000  0.91794000  0.50000000  1.0
  Cu  Cu5  1  0.92009000  0.07991000  0.00000000  1.0
  Cu  Cu6  1  0.00282500  0.50761000  0.74785100  1.0
  Cu  Cu7  1  0.49239000  0.99717500  0.25214900  1.0
  Cu  Cu8  1  0.58132900  0.41867100  0.00000000  1.0
  Cu  Cu9  1  0.41660000  0.58340000  0.50000000  1.0
  Ni  Ni10  1  0.75252000  0.24748000  0.50000000  1.0
  Ni  Ni11  1  0.25125100  0.74874900  0.00000000  1.0
  O  O12  1  0.00601700  0.20598700  0.63181600  1.0
  O  O13  1  0.79401300  0.99398300  0.36818400  1.0
  O  O14  1  0.92370600  0.42210000  0.09559200  1.0
  O  O15  1  0.57790000  0.07629400  0.90440800  1.0
  O  O16  1  0.69465200  0.51217700  0.62258000  1.0
  O  O17  1  0.48782300  0.30534800  0.37742000  1.0
  O  O18  1  0.50248500  0.68699200  0.12684400  1.0
  O  O19  1  0.31300800  0.49751500  0.87315600  1.0
  O  O20  1  0.43239200  0.92003200  0.59733100  1.0
  O  O21  1  0.07996800  0.56760800  0.40266900  1.0
  O  O22  1  0.18966100  0.99732800  0.12911100  1.0
  O  O23  1  0.00267200  0.81033900  0.87088900  1.0

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