PrCd(CuPd)2
High-Entropy Materials HEAMP-ID: mp-3247152 · Space group: Imm2 (#44)
Basic Information
Formula
PrCd(CuPd)2
MP-ID
mp-3247152
Elements
4
Sites
6
Density
9.4791
g/cm³
Volume
103.93
ų
Cell a
5.2611
Å
Cell b
5.5099
Å
Cell c
5.2611
Å
α Angle
58.42
°
β Angle
58.39
°
γ Angle
58.42
°
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 |
|---|---|---|---|
| 20.14 | 4.4086 | 1.6 | (1,1,1) |
| 20.14 | 4.4086 | 1.6 | (0,1,0) |
| 21.11 | 4.2081 | 3.5 | (1,0,0) |
| 23.69 | 3.7557 | 1.2 | (1,1,0) |
| 24.22 | 3.6747 | 7.0 | (1,0,1) |
| 32.50 | 2.7550 | 10.9 | (1,2,1) |
| 34.14 | 2.6266 | 39.1 | (2,1,1) |
| 34.14 | 2.6266 | 39.1 | (0,1,-1) |
| 34.96 | 2.5664 | 31.2 | (1,0,-1) |
| 39.08 | 2.3049 | 33.3 | (2,2,1) |
| 39.08 | 2.3049 | 100.0 | (1,2,0) |
| 40.29 | 2.2385 | 20.9 | (2,1,2) |
| 40.29 | 2.2385 | 20.9 | (1,-1,1) |
| 40.68 | 2.2180 | 54.5 | (2,1,0) |
| 40.68 | 2.2180 | 18.2 | (0,1,2) |
| 40.81 | 2.2109 | 52.9 | (2,0,1) |
| 40.94 | 2.2043 | 21.1 | (2,2,2) |
| 40.94 | 2.2043 | 21.1 | (0,2,0) |
| 42.99 | 2.1041 | 21.1 | (2,0,0) |
| 42.99 | 2.1041 | 21.1 | (0,0,2) |
| 48.48 | 1.8778 | 1.0 | (2,2,0) |
| 48.48 | 1.8778 | 1.0 | (0,2,2) |
| 49.62 | 1.8374 | 1.3 | (2,0,2) |
| 54.91 | 1.6722 | 1.2 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.48472
eV/atom
Energy/atom
-20.00530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0053
eV/atom
Volume/atom
17.32
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
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
1.3479
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.681%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3635
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.173
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-3247152
Reference Citation
The crystal structure and related material properties of PrCd(CuPd)2 were obtained from the Materials Project database (MP-ID: mp-3247152, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_PrCd(CuPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26114346
_cell_length_b 5.50992029
_cell_length_c 5.26114230
_cell_angle_alpha 58.42306865
_cell_angle_beta 58.39245691
_cell_angle_gamma 58.42306436
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd(CuPd)2
_chemical_formula_sum 'Pr1 Cd1 Cu2 Pd2'
_cell_volume 103.92525557
_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 0.74935172 0.75064828 0.74935172 1.0
Cd Cd1 1 0.98979729 0.01020271 0.98979729 1.0
Cu Cu2 1 0.87891095 0.37049639 0.38009827 1.0
Cu Cu3 1 0.38009827 0.37049639 0.87891095 1.0
Pd Pd4 1 0.37592138 0.87582024 0.37592138 1.0
Pd Pd5 1 0.37592138 0.37233700 0.37592138 1.0
