Basic Information
Formula
GdCuPb
MP-ID
mp-1018705
Elements
3
Sites
6
Density
10.2905
g/cm³
Volume
138.13
ų
Cell a
4.5840
Å
Cell b
4.5823
Å
Cell c
7.5942
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 22.40 | 3.9693 | 1.1 | (1,0,-1,0) |
| 23.43 | 3.7971 | 18.7 | (0,0,0,2) |
| 25.32 | 3.5179 | 29.7 | (1,0,-1,1) |
| 25.32 | 3.5177 | 29.7 | (1,0,-1,-1) |
| 25.32 | 3.5170 | 14.9 | (0,1,-1,1) |
| 25.33 | 3.5166 | 14.8 | (0,1,-1,-1) |
| 32.63 | 2.7439 | 100.0 | (1,0,-1,2) |
| 32.64 | 2.7437 | 50.0 | (1,-1,0,2) |
| 32.64 | 2.7437 | 50.0 | (1,0,-1,-2) |
| 32.64 | 2.7435 | 50.0 | (0,1,-1,2) |
| 32.64 | 2.7432 | 50.0 | (0,1,-1,-2) |
| 39.31 | 2.2920 | 65.4 | (2,-1,-1,0) |
| 39.32 | 2.2911 | 65.4 | (1,-2,1,0) |
| 39.32 | 2.2911 | 65.4 | (1,1,-2,0) |
| 42.35 | 2.1344 | 4.1 | (1,-1,0,-3) |
| 42.35 | 2.1344 | 4.1 | (1,0,-1,3) |
| 42.35 | 2.1342 | 4.1 | (1,-1,0,3) |
| 42.35 | 2.1342 | 4.1 | (1,0,-1,-3) |
| 42.35 | 2.1342 | 4.1 | (0,1,-1,3) |
| 42.36 | 2.1340 | 4.1 | (0,1,-1,-3) |
| 46.27 | 1.9622 | 6.4 | (2,-1,-1,2) |
| 46.28 | 1.9618 | 6.4 | (1,1,-2,2) |
| 46.28 | 1.9616 | 3.2 | (1,-2,1,2) |
| 46.28 | 1.9616 | 3.2 | (1,1,-2,-2) |
Energy Properties
Formation Energy/atom
-0.42019
eV/atom
Energy/atom
-37.26317
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.2632
eV/atom
Volume/atom
23.02
ų
c/a Ratio
1.6567
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.2333
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.103040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.333
Element Family
Lanthanide
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
0.5491
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.549%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4657
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.648
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018705
Reference Citation
The crystal structure and related material properties of GdCuPb were obtained from the Materials Project database (MP-ID: mp-1018705, 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_GdCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58395089
_cell_length_b 4.58229043
_cell_length_c 7.59417806
_cell_angle_alpha 89.99300094
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01199496
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuPb
_chemical_formula_sum 'Gd2 Cu2 Pb2'
_cell_volume 138.12791786
_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
Gd Gd0 1 -0.00000000 -0.00000000 0.50000000 1.0
Gd Gd1 1 -0.00000000 -0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333102 0.66666305 0.24984357 1.0
Cu Cu3 1 0.66666898 0.33333695 0.75015643 1.0
Pb Pb4 1 0.33330737 0.66661174 0.75004265 1.0
Pb Pb5 1 0.66669263 0.33338826 0.24995735 1.0
