ThCu2Pd2Au
High-Entropy Materials HEAMP-ID: mp-3247861 · Space group: Imm2 (#44)
Basic Information
Formula
ThCu2Pd2Au
MP-ID
mp-3247861
Elements
4
Sites
6
Density
12.6221
g/cm³
Volume
101.16
ų
Cell a
5.1057
Å
Cell b
5.2071
Å
Cell c
5.2071
Å
α Angle
63.39
°
β Angle
60.64
°
γ Angle
60.64
°
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 |
|---|---|---|---|
| 20.34 | 4.3656 | 26.2 | (0,1,0) |
| 21.29 | 4.1730 | 4.9 | (1,1,1) |
| 21.29 | 4.1730 | 4.9 | (1,0,0) |
| 24.58 | 3.6212 | 5.6 | (0,1,1) |
| 32.74 | 2.7357 | 23.3 | (0,1,-1) |
| 34.51 | 2.5992 | 30.3 | (1,2,1) |
| 34.51 | 2.5992 | 60.7 | (1,1,2) |
| 34.51 | 2.5992 | 30.3 | (1,0,-1) |
| 35.15 | 2.5529 | 40.8 | (2,1,1) |
| 39.38 | 2.2879 | 100.0 | (1,-1,1) |
| 39.38 | 2.2879 | 33.3 | (1,1,-1) |
| 40.86 | 2.2087 | 47.3 | (0,2,1) |
| 40.95 | 2.2037 | 19.5 | (2,1,2) |
| 40.95 | 2.2037 | 38.9 | (2,2,1) |
| 40.95 | 2.2037 | 19.5 | (2,1,0) |
| 41.36 | 2.1828 | 11.0 | (0,2,0) |
| 41.36 | 2.1828 | 11.0 | (0,0,2) |
| 41.37 | 2.1825 | 23.7 | (1,2,2) |
| 41.37 | 2.1825 | 23.7 | (1,-1,-1) |
| 43.37 | 2.0865 | 13.6 | (2,2,2) |
| 43.37 | 2.0865 | 13.6 | (2,0,0) |
| 51.69 | 1.7686 | 2.6 | (0,2,-1) |
| 54.97 | 1.6703 | 4.2 | (2,3,2) |
| 54.97 | 1.6703 | 2.1 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-0.58536
eV/atom
Energy/atom
-32.53115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5312
eV/atom
Volume/atom
16.86
ų
c/a Ratio
1.0199
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
Cu · 0.333
Element Family
3d-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
1.2531
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.467%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3833
smaller = more stable mixing
VEC
9.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247861
Reference Citation
The crystal structure and related material properties of ThCu2Pd2Au were obtained from the Materials Project database (MP-ID: mp-3247861, 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_ThCu2Pd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10572348
_cell_length_b 5.20713992
_cell_length_c 5.20713959
_cell_angle_alpha 63.38642796
_cell_angle_beta 60.64218166
_cell_angle_gamma 60.64219886
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCu2Pd2Au
_chemical_formula_sum 'Th1 Cu2 Pd2 Au1'
_cell_volume 101.15973909
_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
Th Th0 1 0.99859487 0.00140513 0.00140513 1.0
Cu Cu1 1 0.13022797 0.61847033 0.61847033 1.0
Cu Cu2 1 0.63283336 0.61847033 0.61847033 1.0
Pd Pd3 1 0.62646066 0.62354925 0.12352943 1.0
Pd Pd4 1 0.62646066 0.12352943 0.62354925 1.0
Au Au5 1 0.23542448 0.26457552 0.26457552 1.0
