Basic Information
Formula
LaCuPb
MP-ID
mp-1018741
Elements
3
Sites
6
Density
8.8107
g/cm³
Volume
154.41
ų
Cell a
4.6840
Å
Cell b
4.6840
Å
Cell c
8.1269
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 21.87 | 4.0634 | 9.7 | (0,0,0,2) |
| 24.53 | 3.6295 | 32.2 | (1,0,-1,1) |
| 31.15 | 2.8708 | 100.0 | (1,0,-1,2) |
| 38.44 | 2.3420 | 64.2 | (2,-1,-1,0) |
| 40.02 | 2.2528 | 9.5 | (1,0,-1,3) |
| 44.60 | 2.0317 | 14.1 | (0,0,0,4) |
| 44.66 | 2.0291 | 9.6 | (2,-1,-1,2) |
| 46.13 | 1.9679 | 6.5 | (2,0,-2,1) |
| 50.28 | 1.8147 | 26.3 | (2,0,-2,2) |
| 56.70 | 1.6236 | 3.7 | (2,0,-2,3) |
| 60.31 | 1.5347 | 11.4 | (1,1,-2,4) |
| 60.31 | 1.5347 | 22.9 | (2,-1,-1,4) |
| 61.46 | 1.5088 | 2.9 | (1,0,-1,5) |
| 61.55 | 1.5066 | 5.9 | (3,-1,-2,1) |
| 65.02 | 1.4345 | 24.2 | (3,-1,-2,2) |
| 69.52 | 1.3522 | 11.2 | (3,0,-3,0) |
| 70.59 | 1.3343 | 4.1 | (3,-1,-2,3) |
| 73.75 | 1.2848 | 8.4 | (1,0,-1,6) |
| 73.87 | 1.2830 | 2.2 | (3,0,-3,2) |
| 74.86 | 1.2684 | 1.8 | (2,0,-2,5) |
| 82.22 | 1.1725 | 1.7 | (2,-1,-1,6) |
| 82.35 | 1.1710 | 2.4 | (2,2,-4,0) |
| 82.35 | 1.1710 | 4.8 | (4,-2,-2,0) |
| 86.38 | 1.1264 | 5.7 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-0.40611
eV/atom
Energy/atom
-4.65539
eV/atom
Energy above Hull
0.0185
eV/atom
Uncorrected Energy
-4.6554
eV/atom
Volume/atom
25.74
ų
c/a Ratio
1.7350
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0181
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 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
0.4580
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.918%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5097
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.952
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-1018741
Reference Citation
The crystal structure and related material properties of LaCuPb were obtained from the Materials Project database (MP-ID: mp-1018741, 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_LaCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68398388
_cell_length_b 4.68398388
_cell_length_c 8.12688900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999835
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuPb
_chemical_formula_sum 'La2 Cu2 Pb2'
_cell_volume 154.41367213
_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
La La0 1 0.00000000 0.00000000 0.50000000 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1.0
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1.0
