Basic Information
Formula
Lu2GaCu
MP-ID
mp-973996
Elements
3
Sites
4
Density
10.0081
g/cm³
Volume
80.17
ų
Cell a
4.8373
Å
Cell b
4.8460
Å
Cell c
4.8368
Å
α Angle
59.94
°
β Angle
60.12
°
γ Angle
59.93
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 26.00 | 3.4270 | 42.9 | (1,1,0) |
| 26.01 | 3.4263 | 42.9 | (0,1,1) |
| 26.10 | 3.4139 | 42.5 | (1,0,1) |
| 37.10 | 2.4230 | 100.0 | (1,0,-1) |
| 37.10 | 2.4230 | 100.0 | (1,2,1) |
| 37.17 | 2.4186 | 99.5 | (0,1,-1) |
| 37.17 | 2.4186 | 99.5 | (2,1,1) |
| 37.18 | 2.4184 | 99.5 | (1,-1,0) |
| 37.18 | 2.4184 | 99.5 | (1,1,2) |
| 45.93 | 1.9759 | 9.7 | (0,0,2) |
| 45.93 | 1.9759 | 19.4 | (2,0,0) |
| 45.93 | 1.9759 | 9.7 | (2,2,2) |
| 53.48 | 1.7135 | 34.7 | (2,2,0) |
| 53.49 | 1.7131 | 34.7 | (0,2,2) |
| 53.70 | 1.7070 | 34.3 | (2,0,2) |
| 60.40 | 1.5326 | 4.5 | (2,1,-1) |
| 60.40 | 1.5326 | 4.5 | (2,3,1) |
| 60.41 | 1.5324 | 4.5 | (1,-1,-2) |
| 60.41 | 1.5323 | 4.5 | (1,3,2) |
| 60.45 | 1.5315 | 4.5 | (1,2,-1) |
| 60.45 | 1.5314 | 4.5 | (3,2,1) |
| 60.46 | 1.5312 | 4.5 | (1,-2,-1) |
| 60.46 | 1.5312 | 4.5 | (1,2,3) |
| 60.60 | 1.5279 | 4.4 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.44544
eV/atom
Energy/atom
-4.48811
eV/atom
Energy above Hull
0.0032
eV/atom
Uncorrected Energy
-25.1103
eV/atom
Volume/atom
20.04
ų
c/a Ratio
0.9999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
7.9396
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.284%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2942
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973996
Reference Citation
The crystal structure and related material properties of Lu2GaCu were obtained from the Materials Project database (MP-ID: mp-973996, 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_Lu2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83729527
_cell_length_b 4.84600867
_cell_length_c 4.83674858
_cell_angle_alpha 59.94445813
_cell_angle_beta 60.12330986
_cell_angle_gamma 59.93316452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2GaCu
_chemical_formula_sum 'Lu2 Ga1 Cu1'
_cell_volume 80.17248526
_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
Lu Lu0 1 0.00001500 0.99999623 0.00000708 1.0
Lu Lu1 1 0.49997814 0.50006289 0.49999599 1.0
Ga Ga2 1 0.74999885 0.75004045 0.74999390 1.0
Cu Cu3 1 0.25000901 0.24990043 0.25000203 1.0
