Basic Information
Formula
UAl2Cu3
MP-ID
mp-1025043
Elements
3
Sites
6
Density
8.4431
g/cm³
Volume
94.92
ų
Cell a
5.2480
Å
Cell b
5.2480
Å
Cell c
3.9797
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.53 | 4.5449 | 30.3 | (1,0,-1,0) |
| 22.34 | 3.9797 | 2.4 | (0,0,0,1) |
| 29.84 | 2.9941 | 100.0 | (1,0,-1,1) |
| 34.17 | 2.6240 | 21.8 | (2,-1,-1,0) |
| 39.66 | 2.2724 | 54.0 | (2,0,-2,0) |
| 41.21 | 2.1907 | 47.7 | (2,-1,-1,1) |
| 41.21 | 2.1907 | 23.8 | (1,1,-2,1) |
| 45.59 | 1.9898 | 17.2 | (0,0,0,2) |
| 50.04 | 1.8228 | 6.1 | (1,0,-1,2) |
| 53.33 | 1.7178 | 5.1 | (3,-1,-2,0) |
| 58.19 | 1.5855 | 10.1 | (2,-1,-1,2) |
| 58.52 | 1.5772 | 10.2 | (3,-2,-1,1) |
| 58.52 | 1.5772 | 20.4 | (3,-1,-2,1) |
| 61.18 | 1.5150 | 4.4 | (3,0,-3,0) |
| 61.99 | 1.4970 | 28.4 | (2,0,-2,2) |
| 65.98 | 1.4158 | 6.0 | (3,-3,0,1) |
| 65.98 | 1.4158 | 12.0 | (3,0,-3,1) |
| 71.97 | 1.3120 | 13.0 | (4,-2,-2,0) |
| 72.72 | 1.3003 | 4.6 | (3,-1,-2,2) |
| 74.51 | 1.2734 | 7.7 | (1,0,-1,3) |
| 75.41 | 1.2605 | 2.1 | (4,-1,-3,0) |
| 79.52 | 1.2054 | 1.5 | (3,-3,0,2) |
| 79.52 | 1.2054 | 3.0 | (3,0,-3,2) |
| 79.81 | 1.2017 | 12.9 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-0.03045
eV/atom
Energy/atom
-5.21048
eV/atom
Energy above Hull
0.1697
eV/atom
Uncorrected Energy
-5.2105
eV/atom
Volume/atom
15.82
ų
c/a Ratio
0.7583
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0262
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.031880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
15.4434
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.849%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1987
smaller = more stable mixing
VEC
7.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025043
Reference Citation
The crystal structure and related material properties of UAl2Cu3 were obtained from the Materials Project database (MP-ID: mp-1025043, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_UAl2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24796611
_cell_length_b 5.24796611
_cell_length_c 3.97966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000137
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl2Cu3
_chemical_formula_sum 'U1 Al2 Cu3'
_cell_volume 94.92038960
_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
U U0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333300 0.66666700 0.00000000 1.0
Al Al2 1 0.66666700 0.33333300 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
