Li3CuNi3O8
High-Entropy Materials HEAMP-ID: mp-861850 · Space group: P-1 (#2)
Basic Information
Formula
Li3CuNi3O8
MP-ID
mp-861850
Elements
4
Sites
15
Density
4.6168
g/cm³
Volume
139.71
ų
Cell a
5.7204
Å
Cell b
5.7670
Å
Cell c
5.8381
Å
α Angle
91.96
°
β Angle
118.70
°
γ Angle
118.40
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.43 | 4.8147 | 100.0 | (0,0,1) |
| 35.88 | 2.5027 | 14.6 | (0,2,-1) |
| 36.17 | 2.4835 | 13.7 | (2,0,-1) |
| 37.12 | 2.4219 | 11.4 | (2,-2,-1) |
| 37.35 | 2.4074 | 5.4 | (0,0,2) |
| 37.72 | 2.3848 | 5.1 | (0,2,0) |
| 38.02 | 2.3667 | 4.9 | (2,0,-2) |
| 38.30 | 2.3501 | 4.5 | (2,-2,0) |
| 43.37 | 2.0863 | 21.3 | (0,2,-2) |
| 43.60 | 2.0761 | 21.1 | (2,0,0) |
| 44.98 | 2.0154 | 19.1 | (2,-2,-2) |
| 47.96 | 1.8970 | 4.7 | (2,-2,1) |
| 47.99 | 1.8957 | 4.1 | (0,2,1) |
| 48.26 | 1.8858 | 4.2 | (2,0,-3) |
| 57.25 | 1.6093 | 4.8 | (0,2,-3) |
| 57.41 | 1.6051 | 4.9 | (2,0,1) |
| 57.42 | 1.6049 | 1.9 | (0,0,3) |
| 59.02 | 1.5652 | 4.9 | (2,-2,-3) |
| 63.13 | 1.4728 | 5.8 | (2,-2,2) |
| 63.24 | 1.4704 | 5.6 | (2,2,-2) |
| 63.58 | 1.4633 | 5.3 | (0,2,2) |
| 63.82 | 1.4584 | 5.3 | (2,0,-4) |
| 64.70 | 1.4407 | 5.5 | (2,-4,0) |
| 65.28 | 1.4294 | 5.4 | (4,-2,-2) |
Energy Properties
Formation Energy/atom
-1.32078
eV/atom
Energy/atom
-5.77078
eV/atom
Energy above Hull
0.0332
eV/atom
Uncorrected Energy
-4.8962
eV/atom
Volume/atom
9.31
ų
c/a Ratio
1.0206
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0026
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6407
J/mol·K
Ω Parameter
3.8662
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.037%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0126
smaller = more stable mixing
VEC
5.067
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.387
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8365
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-861850
Reference Citation
The crystal structure and related material properties of Li3CuNi3O8 were obtained from the Materials Project database (MP-ID: mp-861850, 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_Li3CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72036300
_cell_length_b 5.76699130
_cell_length_c 5.83804977
_cell_angle_alpha 91.96484896
_cell_angle_beta 118.70171548
_cell_angle_gamma 118.40318876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuNi3O8
_chemical_formula_sum 'Li3 Cu1 Ni3 O8'
_cell_volume 139.71360549
_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 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.53990300 0.28839300 0.77955300 1.0
O O8 1 0.99217000 0.23486700 0.78324400 1.0
O O9 1 0.04075800 0.79063900 0.78266000 1.0
O O10 1 0.46009700 0.71160700 0.22044700 1.0
O O11 1 0.50860100 0.74888400 0.78756100 1.0
O O12 1 0.00783000 0.76513300 0.21675600 1.0
O O13 1 0.95924200 0.20936100 0.21734000 1.0
O O14 1 0.49139900 0.25111600 0.21243900 1.0
