PrPd2Au3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3248248 · Space group: Imm2 (#44)
Basic Information
Formula
PrPd2Au3
MP-ID
mp-3248248
Elements
3
Sites
6
Density
13.6722
g/cm³
Volume
114.73
ų
Cell a
5.4459
Å
Cell b
5.4459
Å
Cell c
5.4459
Å
α Angle
120.16
°
β Angle
119.22
°
γ Angle
90.54
°
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 |
|---|---|---|---|
| 19.84 | 4.4740 | 15.9 | (1,0,0) |
| 20.03 | 4.4326 | 1.1 | (1,0,-1) |
| 22.99 | 3.8687 | 1.2 | (1,-1,0) |
| 23.21 | 3.8326 | 7.9 | (1,1,-1) |
| 32.50 | 2.7549 | 26.3 | (1,-1,1) |
| 32.90 | 2.7227 | 43.7 | (2,0,-1) |
| 32.97 | 2.7166 | 2.4 | (1,-1,-1) |
| 38.47 | 2.3398 | 51.6 | (2,-1,0) |
| 38.78 | 2.3220 | 100.0 | (2,-1,-1) |
| 38.85 | 2.3180 | 48.3 | (2,1,-1) |
| 38.95 | 2.3121 | 13.0 | (2,1,-2) |
| 38.95 | 2.3121 | 13.0 | (1,2,-1) |
| 40.32 | 2.2370 | 42.2 | (2,0,0) |
| 40.71 | 2.2163 | 19.7 | (2,0,-2) |
| 40.71 | 2.2163 | 19.7 | (0,2,0) |
| 46.97 | 1.9343 | 2.6 | (2,-2,0) |
| 46.97 | 1.9343 | 2.6 | (0,0,2) |
| 47.44 | 1.9163 | 2.6 | (2,2,-2) |
| 51.14 | 1.7861 | 1.4 | (2,-1,1) |
| 51.85 | 1.7633 | 2.2 | (2,1,-3) |
| 53.03 | 1.7269 | 2.7 | (1,1,-3) |
| 58.24 | 1.5843 | 4.3 | (3,-1,0) |
| 58.24 | 1.5843 | 4.3 | (1,-3,2) |
| 58.83 | 1.5696 | 8.4 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
-0.66140
eV/atom
Energy/atom
-38.50803
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.5080
eV/atom
Volume/atom
19.12
ų
c/a Ratio
1.0000
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
Au · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.192%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4985
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.656
Family
Au-rich Multi-Component
Matrix Element
Au · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248248
Reference Citation
The crystal structure and related material properties of PrPd2Au3 were obtained from the Materials Project database (MP-ID: mp-3248248, 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_PrPd2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44592052
_cell_length_b 5.44591998
_cell_length_c 5.44592016
_cell_angle_alpha 120.15548511
_cell_angle_beta 119.22153370
_cell_angle_gamma 90.54225670
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPd2Au3
_chemical_formula_sum 'Pr1 Pd2 Au3'
_cell_volume 114.73133572
_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
Pr Pr0 1 0.00286693 0.00286693 0.00000000 1.0
Pd Pd1 1 0.62425350 0.37513608 0.24911742 1.0
Pd Pd2 1 0.12601766 0.37513608 0.75088258 1.0
Au Au3 1 0.62378842 0.37454173 0.75075231 1.0
Au Au4 1 0.62378842 0.87303612 0.24924769 1.0
Au Au5 1 0.24928307 0.74928307 0.50000000 1.0
