Basic Information
Formula
UGaCu
MP-ID
mp-1094035
Elements
3
Sites
6
Density
11.6486
g/cm³
Volume
105.86
ų
Cell a
4.6418
Å
Cell b
4.6418
Å
Cell c
5.6732
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 22.11 | 4.0199 | 18.4 | (1,-1,0,0) |
| 22.11 | 4.0199 | 36.7 | (1,0,-1,0) |
| 31.54 | 2.8366 | 2.3 | (0,0,0,2) |
| 38.80 | 2.3209 | 77.1 | (2,-1,-1,0) |
| 38.86 | 2.3177 | 100.0 | (1,0,-1,2) |
| 45.11 | 2.0100 | 3.1 | (2,-2,0,0) |
| 45.11 | 2.0100 | 6.1 | (2,0,-2,0) |
| 50.83 | 1.7963 | 4.2 | (2,-1,-1,2) |
| 56.08 | 1.6400 | 11.6 | (2,-2,0,2) |
| 56.08 | 1.6400 | 23.2 | (2,0,-2,2) |
| 60.98 | 1.5194 | 5.3 | (3,-1,-2,0) |
| 60.98 | 1.5194 | 2.7 | (2,1,-3,0) |
| 65.85 | 1.4183 | 5.4 | (0,0,0,4) |
| 70.25 | 1.3400 | 4.5 | (3,-3,0,0) |
| 70.25 | 1.3400 | 9.0 | (3,0,-3,0) |
| 70.28 | 1.3394 | 24.1 | (3,-1,-2,2) |
| 70.28 | 1.3394 | 12.0 | (2,1,-3,2) |
| 70.39 | 1.3375 | 5.6 | (1,0,-1,4) |
| 79.03 | 1.2116 | 1.1 | (3,0,-3,2) |
| 79.14 | 1.2102 | 13.0 | (2,-1,-1,4) |
| 79.14 | 1.2102 | 6.5 | (1,1,-2,4) |
| 83.26 | 1.1604 | 5.8 | (4,-2,-2,0) |
| 83.26 | 1.1604 | 2.9 | (2,2,-4,0) |
| 83.40 | 1.1588 | 1.3 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-0.11354
eV/atom
Energy/atom
-6.25311
eV/atom
Energy above Hull
0.0022
eV/atom
Uncorrected Energy
-6.2531
eV/atom
Volume/atom
17.64
ų
c/a Ratio
1.2222
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.4353
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.051340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
3.5008
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2269
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.667
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094035
Reference Citation
The crystal structure and related material properties of UGaCu were obtained from the Materials Project database (MP-ID: mp-1094035, 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_UGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64177469
_cell_length_b 4.64177469
_cell_length_c 5.67322100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000984
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaCu
_chemical_formula_sum 'U2 Ga2 Cu2'
_cell_volume 105.85915008
_cell_formula_units_Z 2
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 0.00436100 1.0
U U1 1 0.00000000 0.00000000 0.50436100 1.0
Ga Ga2 1 0.66666700 0.33333300 0.25966300 1.0
Ga Ga3 1 0.33333300 0.66666700 0.75966300 1.0
Cu Cu4 1 0.66666700 0.33333300 0.74497600 1.0
Cu Cu5 1 0.33333300 0.66666700 0.24497600 1.0
