LaHg(PdAu)2
High-Entropy Materials HEAMP-ID: mp-3250040 · Space group: Imm2 (#44)
Basic Information
Formula
LaHg(PdAu)2
MP-ID
mp-3250040
Elements
4
Sites
6
Density
13.1599
g/cm³
Volume
119.40
ų
Cell a
5.5971
Å
Cell b
5.5165
Å
Cell c
5.5165
Å
α Angle
59.83
°
β Angle
59.52
°
γ Angle
59.52
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 19.56 | 4.5382 | 16.5 | (1,0,0) |
| 19.78 | 4.4874 | 1.3 | (0,1,0) |
| 22.66 | 3.9239 | 1.5 | (1,1,0) |
| 22.94 | 3.8768 | 8.2 | (0,1,1) |
| 31.98 | 2.7986 | 26.2 | (2,1,1) |
| 32.47 | 2.7578 | 43.0 | (1,0,-1) |
| 32.54 | 2.7513 | 2.4 | (0,1,-1) |
| 37.89 | 2.3746 | 51.5 | (2,1,0) |
| 38.25 | 2.3527 | 100.0 | (1,1,-1) |
| 38.36 | 2.3465 | 47.6 | (1,-1,-1) |
| 38.48 | 2.3394 | 26.1 | (0,2,1) |
| 39.72 | 2.2691 | 21.4 | (2,0,0) |
| 39.72 | 2.2691 | 21.4 | (2,2,2) |
| 40.19 | 2.2437 | 19.6 | (0,2,0) |
| 40.19 | 2.2437 | 19.6 | (0,0,2) |
| 46.27 | 1.9620 | 5.4 | (2,2,0) |
| 46.87 | 1.9384 | 2.6 | (0,2,2) |
| 50.30 | 1.8139 | 1.5 | (3,1,1) |
| 51.16 | 1.7854 | 2.4 | (1,3,1) |
| 52.26 | 1.7506 | 2.7 | (2,1,-1) |
| 57.30 | 1.6078 | 8.6 | (3,1,0) |
| 58.02 | 1.5897 | 4.1 | (1,-2,1) |
| 58.02 | 1.5897 | 4.1 | (1,1,-2) |
| 58.22 | 1.5846 | 4.9 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.66276
eV/atom
Energy/atom
-38.36333
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.3633
eV/atom
Volume/atom
19.90
ų
c/a Ratio
0.9856
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.3045
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4860
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.934
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250040
Reference Citation
The crystal structure and related material properties of LaHg(PdAu)2 were obtained from the Materials Project database (MP-ID: mp-3250040, 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_LaHg(PdAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59711346
_cell_length_b 5.51646052
_cell_length_c 5.51645997
_cell_angle_alpha 59.83461590
_cell_angle_beta 59.51517129
_cell_angle_gamma 59.51517339
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHg(PdAu)2
_chemical_formula_sum 'La1 Hg1 Pd2 Au2'
_cell_volume 119.40174167
_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
La La0 1 0.24586934 0.25413066 0.25413066 1.0
Hg Hg1 1 0.00089554 0.99910446 0.99910446 1.0
Pd Pd2 1 0.12458914 0.62464279 0.62464279 1.0
Pd Pd3 1 0.62612529 0.62464279 0.62464279 1.0
Au Au4 1 0.62626035 0.62461881 0.12285950 1.0
Au Au5 1 0.62626035 0.12285950 0.62461881 1.0
