Li3Co3CuO8
High-Entropy Materials HEAMP-ID: mp-769624 · Space group: R-3m (#166)
Basic Information
Formula
Li3Co3CuO8
MP-ID
mp-769624
Elements
4
Sites
15
Density
4.5141
g/cm³
Volume
143.16
ų
Cell a
5.9181
Å
Cell b
5.8267
Å
Cell c
5.8267
Å
α Angle
60.00
°
β Angle
60.51
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 18.22 | 4.8690 | 100.0 | (1,0,0) |
| 18.60 | 4.7695 | 1.0 | (1,0,1) |
| 36.13 | 2.4862 | 40.4 | (1,0,2) |
| 36.92 | 2.4345 | 5.1 | (2,0,0) |
| 37.72 | 2.3847 | 13.2 | (2,0,2) |
| 43.60 | 2.0758 | 66.1 | (2,-2,0) |
| 47.62 | 1.9095 | 9.2 | (1,-2,-2) |
| 47.62 | 1.9095 | 4.6 | (1,2,0) |
| 56.72 | 1.6230 | 2.1 | (3,0,0) |
| 57.30 | 1.6080 | 14.5 | (3,-2,0) |
| 62.82 | 1.4792 | 12.0 | (2,-2,-2) |
| 62.82 | 1.4792 | 6.0 | (2,2,0) |
| 63.91 | 1.4567 | 6.0 | (2,2,4) |
| 63.91 | 1.4567 | 12.0 | (0,4,2) |
| 67.07 | 1.3956 | 9.4 | (1,2,4) |
| 67.07 | 1.3956 | 4.7 | (1,-2,2) |
| 75.16 | 1.2641 | 1.7 | (4,-2,0) |
| 75.67 | 1.2568 | 2.7 | (1,4,4) |
| 75.67 | 1.2568 | 1.3 | (1,-4,0) |
| 76.16 | 1.2500 | 2.3 | (4,2,4) |
| 76.16 | 1.2500 | 1.5 | (0,2,-2) |
| 76.66 | 1.2431 | 2.1 | (2,0,4) |
| 78.59 | 1.2173 | 2.6 | (4,0,0) |
| 80.56 | 1.1924 | 5.5 | (4,0,4) |
Energy Properties
Formation Energy/atom
-1.47440
eV/atom
Energy/atom
-6.19506
eV/atom
Energy above Hull
0.0810
eV/atom
Uncorrected Energy
-5.5011
eV/atom
Volume/atom
9.54
ų
c/a Ratio
0.9846
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4427
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003090
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
0.6706
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.103%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0164
smaller = more stable mixing
VEC
4.867
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.110
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-769624
Reference Citation
The crystal structure and related material properties of Li3Co3CuO8 were obtained from the Materials Project database (MP-ID: mp-769624, 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_Li3Co3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91809365
_cell_length_b 5.82668677
_cell_length_c 5.82668748
_cell_angle_alpha 59.99999545
_cell_angle_beta 60.50962339
_cell_angle_gamma 90.00000175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co3CuO8
_chemical_formula_sum 'Li3 Co3 Cu1 O8'
_cell_volume 143.15711803
_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 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.21876300 0.23621300 0.01745000 1.0
O O8 1 0.21876300 0.23621300 0.52757600 1.0
O O9 1 0.21876300 0.74633900 0.01745000 1.0
O O10 1 0.23277700 0.74425900 0.51148200 1.0
O O11 1 0.76722300 0.25574100 0.48851800 1.0
O O12 1 0.78123700 0.25366100 0.98255000 1.0
O O13 1 0.78123700 0.76378800 0.47242400 1.0
O O14 1 0.78123700 0.76378800 0.98255000 1.0
