Li5Cu3(NiO5)2

高熵材料 HEA

MP-ID: mp-773166 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Cu3(NiO5)2

MP-ID

mp-773166

Elements

Sites

Density

4.7869

g/cm³

Volume

174.39

Å³

Cell a

4.9792

Cell b

5.2590

Cell c

7.4823

α Angle

105.09

β Angle

103.27

γ Angle

103.99

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.90	6.8634	73.5	(0,0,1)
18.45	4.8092	2.4	(0,1,0)
18.66	4.7564	100.0	(0,1,-1)
19.34	4.5901	37.3	(1,0,0)
22.07	4.0281	33.0	(1,-1,0)
25.71	3.4647	1.6	(1,-1,-1)
25.94	3.4355	17.2	(0,1,1)
27.16	3.2836	17.6	(1,0,-2)
30.95	2.8896	14.3	(1,1,0)
31.57	2.8338	10.0	(1,1,-2)
34.22	2.6203	5.2	(1,-1,2)
34.44	2.6043	15.9	(1,-1,-2)
35.18	2.5512	7.9	(0,2,-1)
36.18	2.4824	20.9	(1,-2,0)
37.23	2.4151	12.7	(2,0,-1)
37.29	2.4112	12.1	(1,0,2)
37.46	2.4007	4.3	(0,1,-3)
37.62	2.3908	17.9	(2,-1,0)
37.83	2.3782	17.8	(0,2,-2)
37.83	2.3782	7.1	(2,-1,-1)
38.08	2.3631	16.0	(1,0,-3)
38.30	2.3500	15.7	(1,1,1)
39.39	2.2878	4.0	(0,0,3)
40.78	2.2129	72.3	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-1.38746

eV/atom

Energy/atom

-5.53156

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-4.9340

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

1.5027

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0007

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

3.5586

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0511

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgvl aaaeaixl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773166

Reference Citation

The crystal structure and related material properties of Li5Cu3(NiO5)2 were obtained from the Materials Project database (MP-ID: mp-773166, 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_Li5Cu3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97920600
_cell_length_b   5.25904157
_cell_length_c   7.48231487
_cell_angle_alpha   105.09080129
_cell_angle_beta   103.26647001
_cell_angle_gamma   103.99056503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cu3(NiO5)2
_chemical_formula_sum   'Li5 Cu3 Ni2 O10'
_cell_volume   174.39159395
_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  0.20838000  0.89714200  0.39894200  1.0
  Li  Li1  1  0.39629100  0.28065400  0.78580300  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.60370900  0.71934600  0.21419700  1.0
  Li  Li4  1  0.79162000  0.10285800  0.60105800  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.69634500  0.88761900  0.89724500  1.0
  Cu  Cu7  1  0.30365500  0.11238100  0.10275500  1.0
  Ni  Ni8  1  0.10054900  0.67558400  0.69244000  1.0
  Ni  Ni9  1  0.89945100  0.32441600  0.30756000  1.0
  O  O10  1  0.05824600  0.02149500  0.83601400  1.0
  O  O11  1  0.34048900  0.66843800  0.92425600  1.0
  O  O12  1  0.12916000  0.33262700  0.54474600  1.0
  O  O13  1  0.21442200  0.52328400  0.24754000  1.0
  O  O14  1  0.44363900  0.88024900  0.66317300  1.0
  O  O15  1  0.55636100  0.11975100  0.33682700  1.0
  O  O16  1  0.78557800  0.47671600  0.75246000  1.0
  O  O17  1  0.87084000  0.66737300  0.45525400  1.0
  O  O18  1  0.65951100  0.33156200  0.07574400  1.0
  O  O19  1  0.94175400  0.97850500  0.16398600  1.0

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