Li5Cu2Ni3O10

高熵材料 HEA

MP-ID: mp-887906 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Cu2Ni3O10

MP-ID

mp-887906

Elements

Sites

Density

4.6648

g/cm³

Volume

177.23

Å³

Cell a

5.0340

Cell b

5.1304

Cell c

7.6601

α Angle

106.90

β Angle

102.90

γ Angle

101.22

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
12.65	6.9960	88.5	(0,0,1)
18.66	4.7553	29.9	(0,1,-1)
18.83	4.7133	48.0	(1,0,0)
19.32	4.5949	85.4	(1,0,-1)
22.66	3.9235	32.2	(1,-1,0)
26.23	3.3981	48.0	(0,1,1)
26.83	3.3227	7.5	(1,0,-2)
30.31	2.9485	15.9	(1,1,0)
30.74	2.9085	16.7	(1,1,-2)
33.59	2.6682	10.1	(1,-1,2)
35.09	2.5573	25.1	(1,-1,-2)
35.69	2.5160	13.5	(0,2,-1)
36.26	2.4776	10.0	(1,0,2)
36.42	2.4669	7.3	(2,0,-1)
36.53	2.4596	11.5	(0,1,-3)
37.61	2.3914	5.3	(1,-2,0)
38.23	2.3542	6.6	(2,-1,-1)
38.61	2.3320	5.0	(0,0,3)
39.21	2.2974	100.0	(2,0,-2)
41.17	2.1927	17.8	(1,-2,2)
41.41	2.1803	3.7	(2,-1,1)
43.97	2.0593	2.7	(1,2,-2)
44.05	2.0556	3.9	(2,0,1)
44.05	2.0556	4.2	(0,2,-3)

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Energy Properties

Formation Energy/atom

1.13133

eV/atom

Energy/atom

-3.09682

eV/atom

Energy above Hull

2.6104

eV/atom

Uncorrected Energy

-2.4832

eV/atom

Volume/atom

8.86

Å³

c/a Ratio

1.5217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011850

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

3.4496

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0508

smaller = more stable mixing

VEC

4.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabynmg aaabzjol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-887906

Reference Citation

The crystal structure and related material properties of Li5Cu2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-887906, 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_Li5Cu2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03398600
_cell_length_b   5.13041955
_cell_length_c   7.66011773
_cell_angle_alpha   106.90279769
_cell_angle_beta   102.89785781
_cell_angle_gamma   101.21835594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cu2Ni3O10
_chemical_formula_sum   'Li5 Cu2 Ni3 O10'
_cell_volume   177.22848951
_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  0.39588900  0.09188000  0.40433700  1.0
  Li  Li1  1  0.81614400  0.71895900  0.78431300  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.18385600  0.28104100  0.21568700  1.0
  Li  Li4  1  0.60411100  0.90812000  0.59566300  1.0
  Cu  Cu5  1  0.70564400  0.30568100  0.69615400  1.0
  Cu  Cu6  1  0.29435600  0.69431900  0.30384600  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni8  1  0.90310500  0.10176800  0.89754700  1.0
  Ni  Ni9  1  0.09689500  0.89823200  0.10245300  1.0
  O  O10  1  0.31872900  0.39410600  0.86310400  1.0
  O  O11  1  0.46714800  0.83755600  0.93219100  1.0
  O  O12  1  0.07275700  0.23801700  0.52999900  1.0
  O  O13  1  0.74193100  0.00184600  0.23955500  1.0
  O  O14  1  0.10591400  0.57115500  0.66184100  1.0
  O  O15  1  0.89408600  0.42884500  0.33815900  1.0
  O  O16  1  0.25806900  0.99815400  0.76044500  1.0
  O  O17  1  0.92724300  0.76198300  0.47000100  1.0
  O  O18  1  0.53285200  0.16244400  0.06780900  1.0
  O  O19  1  0.68127100  0.60589400  0.13689600  1.0

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