Li3CuNi3O8
High-Entropy Materials HEAMP-ID: mp-868007 · Space group: R-3m (#166)
Basic Information
Formula
Li3CuNi3O8
MP-ID
mp-868007
Elements
4
Sites
15
Density
4.6603
g/cm³
Volume
138.41
ų
Cell a
5.8361
Å
Cell b
5.8361
Å
Cell c
5.8361
Å
α Angle
59.33
°
β Angle
59.33
°
γ Angle
59.33
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.53 | 4.7891 | 100.0 | (1,1,1) |
| 36.46 | 2.4644 | 39.0 | (1,1,-1) |
| 37.56 | 2.3946 | 5.6 | (2,2,2) |
| 38.09 | 2.3623 | 13.8 | (2,0,0) |
| 44.12 | 2.0527 | 61.4 | (2,2,0) |
| 48.23 | 1.8867 | 12.5 | (3,1,1) |
| 57.75 | 1.5964 | 1.8 | (3,3,3) |
| 58.14 | 1.5867 | 14.8 | (3,3,1) |
| 63.80 | 1.4589 | 5.3 | (2,2,4) |
| 63.80 | 1.4589 | 10.7 | (4,2,2) |
| 64.53 | 1.4442 | 11.4 | (2,0,-2) |
| 64.53 | 1.4442 | 5.7 | (2,-2,0) |
| 67.77 | 1.3827 | 9.6 | (3,1,-1) |
| 67.77 | 1.3827 | 4.8 | (3,-1,1) |
| 76.44 | 1.2460 | 1.3 | (1,1,-3) |
| 76.44 | 1.2460 | 2.6 | (3,-1,-1) |
| 76.45 | 1.2459 | 2.9 | (4,4,2) |
| 77.13 | 1.2367 | 3.2 | (4,2,0) |
| 77.13 | 1.2367 | 1.6 | (4,0,2) |
| 77.46 | 1.2322 | 1.4 | (2,-2,2) |
| 80.17 | 1.1973 | 2.2 | (4,4,4) |
| 81.49 | 1.1812 | 2.6 | (0,0,4) |
| 81.49 | 1.1812 | 5.2 | (4,0,0) |
| 83.50 | 1.1578 | 5.3 | (5,3,3) |
Energy Properties
Formation Energy/atom
-1.28039
eV/atom
Energy/atom
-5.73039
eV/atom
Energy above Hull
0.0736
eV/atom
Uncorrected Energy
-4.8558
eV/atom
Volume/atom
9.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5116
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.018150
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-868007
Reference Citation
The crystal structure and related material properties of Li3CuNi3O8 were obtained from the Materials Project database (MP-ID: mp-868007, 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 5.83607280
_cell_length_b 5.83607280
_cell_length_c 5.83607304
_cell_angle_alpha 59.32933550
_cell_angle_beta 59.32933550
_cell_angle_gamma 59.32933117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuNi3O8
_chemical_formula_sum 'Li3 Cu1 Ni3 O8'
_cell_volume 138.40920615
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.25437400 0.25437400 0.25437400 1.0
O O8 1 0.27534000 0.75870200 0.75870200 1.0
O O9 1 0.75870200 0.75870200 0.27534000 1.0
O O10 1 0.74562600 0.74562600 0.74562600 1.0
O O11 1 0.75870200 0.27534000 0.75870200 1.0
O O12 1 0.72466000 0.24129800 0.24129800 1.0
O O13 1 0.24129800 0.24129800 0.72466000 1.0
O O14 1 0.24129800 0.72466000 0.24129800 1.0
