DyZn2Cu2Pd
High-Entropy Materials HEAMP-ID: mp-3249485 · Space group: Imm2 (#44)
Basic Information
Formula
DyZn2Cu2Pd
MP-ID
mp-3249485
Elements
4
Sites
6
Density
9.7259
g/cm³
Volume
89.95
ų
Cell a
5.0204
Å
Cell b
5.0204
Å
Cell c
5.0560
Å
α Angle
59.77
°
β Angle
59.77
°
γ Angle
60.24
°
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 |
|---|---|---|---|
| 21.62 | 4.1110 | 5.0 | (0,0,1) |
| 21.62 | 4.1110 | 5.0 | (1,1,1) |
| 21.67 | 4.1015 | 7.6 | (1,0,0) |
| 24.95 | 3.5689 | 5.5 | (1,0,1) |
| 25.22 | 3.5309 | 3.0 | (1,1,0) |
| 35.51 | 2.5280 | 25.8 | (1,1,2) |
| 35.64 | 2.5192 | 27.2 | (1,-1,0) |
| 35.77 | 2.5101 | 52.3 | (1,0,-1) |
| 35.77 | 2.5101 | 52.3 | (2,1,1) |
| 41.98 | 2.1521 | 51.8 | (1,0,2) |
| 41.98 | 2.1521 | 51.8 | (2,1,2) |
| 42.07 | 2.1480 | 100.0 | (1,-1,1) |
| 42.35 | 2.1340 | 24.4 | (1,1,-1) |
| 42.35 | 2.1340 | 24.4 | (2,2,1) |
| 42.38 | 2.1327 | 50.1 | (2,1,0) |
| 44.06 | 2.0555 | 32.2 | (0,0,2) |
| 44.16 | 2.0508 | 32.9 | (2,0,0) |
| 56.10 | 1.6393 | 1.2 | (1,1,3) |
| 56.45 | 1.6301 | 1.2 | (1,0,-2) |
| 56.45 | 1.6301 | 1.2 | (3,2,2) |
| 63.94 | 1.4561 | 18.9 | (1,0,3) |
| 64.10 | 1.4527 | 9.5 | (2,-1,-1) |
| 64.10 | 1.4527 | 9.5 | (3,0,1) |
| 64.36 | 1.4474 | 4.8 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.48118
eV/atom
Energy/atom
-16.22402
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2240
eV/atom
Volume/atom
14.99
ų
c/a Ratio
1.0071
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
Zn · 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
1.2111
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.688%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3023
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.576
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-3249485
Reference Citation
The crystal structure and related material properties of DyZn2Cu2Pd were obtained from the Materials Project database (MP-ID: mp-3249485, 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_DyZn2Cu2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02041307
_cell_length_b 5.02041313
_cell_length_c 5.05599109
_cell_angle_alpha 59.76530339
_cell_angle_beta 59.76530298
_cell_angle_gamma 60.23784168
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZn2Cu2Pd
_chemical_formula_sum 'Dy1 Zn2 Cu2 Pd1'
_cell_volume 89.94755807
_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
Dy Dy0 1 0.24682688 0.24682688 0.25317312 1.0
Zn Zn1 1 0.62875808 0.62875808 0.62579017 1.0
Zn Zn2 1 0.62875808 0.62875808 0.11669366 1.0
Cu Cu3 1 0.62538369 0.12448862 0.62506385 1.0
Cu Cu4 1 0.12448862 0.62538369 0.62506385 1.0
Pd Pd5 1 0.99578464 0.99578464 0.00421536 1.0
