Li(CuO)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-765613 · Space group: I4/mmm (#139)
Basic Information
Formula
Li(CuO)3
MP-ID
mp-765613
Elements
3
Sites
28
Density
5.6344
g/cm³
Volume
289.50
ų
Cell a
18.6183
Å
Cell b
18.6183
Å
Cell c
18.6183
Å
α Angle
167.77
°
β Angle
167.77
°
γ Angle
17.33
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 9.61 | 9.2030 | 2.6 | (2,2,-2) |
| 19.29 | 4.6015 | 20.0 | (4,4,-4) |
| 22.55 | 3.9431 | 3.1 | (1,0,-1) |
| 23.58 | 3.7737 | 17.8 | (2,1,-2) |
| 25.51 | 3.4916 | 21.3 | (3,2,-3) |
| 28.18 | 3.1664 | 12.1 | (4,3,-4) |
| 29.11 | 3.0677 | 17.0 | (6,6,-6) |
| 31.42 | 2.8473 | 1.1 | (5,4,-5) |
| 31.91 | 2.8044 | 20.2 | (1,-1,0) |
| 35.09 | 2.5576 | 1.9 | (6,5,-6) |
| 37.56 | 2.3947 | 100.0 | (5,3,-4) |
| 39.09 | 2.3045 | 6.1 | (7,6,-7) |
| 39.15 | 2.3007 | 36.1 | (8,8,-8) |
| 43.36 | 2.0869 | 5.4 | (8,7,-8) |
| 43.73 | 2.0698 | 4.0 | (7,5,-6) |
| 45.76 | 1.9830 | 72.8 | (1,-1,1) |
| 47.86 | 1.9006 | 1.8 | (9,8,-9) |
| 49.52 | 1.8406 | 2.8 | (10,10,-10) |
| 50.09 | 1.8211 | 6.7 | (5,3,-5) |
| 51.37 | 1.7787 | 14.0 | (9,7,-8) |
| 52.10 | 1.7554 | 3.9 | (3,0,-2) |
| 53.11 | 1.7243 | 5.3 | (4,1,-3) |
| 54.61 | 1.6806 | 3.5 | (5,2,-4) |
| 55.15 | 1.6653 | 8.7 | (7,5,-7) |
Energy Properties
Formation Energy/atom
-1.11549
eV/atom
Energy/atom
-5.26555
eV/atom
Energy above Hull
0.0374
eV/atom
Uncorrected Energy
-4.9711
eV/atom
Volume/atom
10.34
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
0.0202
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.429
Element Family
3d-TM
Solute Fraction
0.571
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
3.8087
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.617%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9262
smaller = more stable mixing
VEC
6.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.469
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.575
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-765613
Reference Citation
The crystal structure and related material properties of Li(CuO)3 were obtained from the Materials Project database (MP-ID: mp-765613, 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_Li(CuO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.61831555
_cell_length_b 18.61831555
_cell_length_c 18.61831555
_cell_angle_alpha 167.77204647
_cell_angle_beta 167.77204647
_cell_angle_gamma 17.32607766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(CuO)3
_chemical_formula_sum 'Li4 Cu12 O12'
_cell_volume 289.50174361
_cell_formula_units_Z 4
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 0.81102400 0.81102400 0.00000000 1.0
Li Li1 1 0.56066500 0.56066500 0.00000000 1.0
Li Li2 1 0.43933500 0.43933500 0.00000000 1.0
Li Li3 1 0.18897600 0.18897600 0.00000000 1.0
Cu Cu4 1 0.62492000 0.12492000 0.50000000 1.0
Cu Cu5 1 0.12492000 0.62492000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.37508000 0.87508000 0.50000000 1.0
Cu Cu8 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu9 1 0.07285800 0.07285800 0.00000000 1.0
Cu Cu10 1 0.92714200 0.92714200 0.00000000 1.0
Cu Cu11 1 0.67662900 0.67662900 0.00000000 1.0
Cu Cu12 1 0.32337100 0.32337100 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu15 1 0.87508000 0.37508000 0.50000000 1.0
O O16 1 0.32443200 0.82443200 0.50000000 1.0
O O17 1 0.42559200 0.92559200 0.50000000 1.0
O O18 1 0.57440800 0.07440800 0.50000000 1.0
O O19 1 0.17556800 0.67556800 0.50000000 1.0
O O20 1 0.00000000 0.00000000 0.00000000 1.0
O O21 1 0.75367500 0.75367500 0.00000000 1.0
O O22 1 0.50000000 0.50000000 0.00000000 1.0
O O23 1 0.24632500 0.24632500 0.00000000 1.0
O O24 1 0.07440800 0.57440800 0.50000000 1.0
O O25 1 0.92559200 0.42559200 0.50000000 1.0
O O26 1 0.67556800 0.17556800 0.50000000 1.0
O O27 1 0.82443200 0.32443200 0.50000000 1.0
