Basic Information
Formula
LaPbAu
MP-ID
mp-1018744
Elements
3
Sites
6
Density
10.8285
g/cm³
Volume
166.56
ų
Cell a
4.8265
Å
Cell b
4.8325
Å
Cell c
8.2424
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.96
°
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 |
|---|---|---|---|
| 21.22 | 4.1868 | 1.9 | (0,1,-1,0) |
| 21.25 | 4.1816 | 2.0 | (1,-1,0,0) |
| 21.25 | 4.1816 | 2.0 | (1,0,-1,0) |
| 21.56 | 4.1212 | 34.8 | (0,0,0,2) |
| 30.43 | 2.9371 | 49.7 | (0,1,-1,2) |
| 30.45 | 2.9353 | 100.0 | (1,0,-1,2) |
| 37.21 | 2.4163 | 37.4 | (1,-2,1,0) |
| 37.21 | 2.4163 | 37.4 | (1,1,-2,0) |
| 37.26 | 2.4133 | 37.3 | (2,-1,-1,0) |
| 43.41 | 2.0844 | 12.1 | (1,-2,1,2) |
| 43.41 | 2.0844 | 12.1 | (1,1,-2,2) |
| 43.46 | 2.0825 | 12.1 | (2,-1,-1,2) |
| 43.94 | 2.0606 | 23.6 | (0,0,0,4) |
| 48.79 | 1.8664 | 13.8 | (0,2,-2,2) |
| 48.84 | 1.8646 | 13.6 | (2,-2,0,2) |
| 48.84 | 1.8646 | 13.6 | (2,0,-2,2) |
| 49.30 | 1.8484 | 1.1 | (1,0,-1,4) |
| 58.90 | 1.5679 | 40.0 | (1,1,-2,4) |
| 58.94 | 1.5671 | 20.0 | (2,-1,-1,4) |
| 62.92 | 1.4771 | 6.3 | (1,-3,2,2) |
| 62.92 | 1.4771 | 6.3 | (1,2,-3,2) |
| 62.96 | 1.4764 | 6.5 | (2,-3,1,2) |
| 62.96 | 1.4764 | 6.5 | (2,1,-3,2) |
| 63.01 | 1.4752 | 12.8 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.64039
eV/atom
Energy/atom
-4.61457
eV/atom
Energy above Hull
0.0102
eV/atom
Uncorrected Energy
-46.3194
eV/atom
Volume/atom
27.76
ų
c/a Ratio
1.7077
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
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
0.2335
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.246%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6351
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.812
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-1018744
Reference Citation
The crystal structure and related material properties of LaPbAu were obtained from the Materials Project database (MP-ID: mp-1018744, 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_LaPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82649830
_cell_length_b 4.83251363
_cell_length_c 8.24239682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95884580
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPbAu
_chemical_formula_sum 'La2 Pb2 Au2'
_cell_volume 166.55947668
_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
Pb Pb2 1 0.33233820 0.66467741 0.75000000 1.0
Pb Pb3 1 0.66766180 0.33532259 0.25000000 1.0
Au Au4 1 0.33480285 0.66960471 0.25000000 1.0
Au Au5 1 0.66519715 0.33039529 0.75000000 1.0
