NdCu2AgPd2
High-Entropy Materials HEAMP-ID: mp-3248232 · Space group: Imm2 (#44)
Basic Information
Formula
NdCu2AgPd2
MP-ID
mp-3248232
Elements
4
Sites
6
Density
9.7707
g/cm³
Volume
100.62
ų
Cell a
5.0717
Å
Cell b
5.2027
Å
Cell c
5.2027
Å
α Angle
63.41
°
β Angle
60.83
°
γ Angle
60.83
°
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 | 4.3672 | 1.3 | (0,1,0) |
| 20.34 | 4.3672 | 1.3 | (0,0,1) |
| 21.38 | 4.1568 | 1.5 | (1,0,0) |
| 21.38 | 4.1568 | 1.5 | (1,1,1) |
| 24.54 | 3.6277 | 5.4 | (0,1,1) |
| 32.75 | 2.7344 | 8.2 | (0,1,-1) |
| 34.54 | 2.5968 | 58.3 | (1,0,-1) |
| 35.40 | 2.5358 | 23.2 | (2,1,1) |
| 39.44 | 2.2845 | 100.0 | (1,1,-1) |
| 40.80 | 2.2119 | 30.9 | (0,2,1) |
| 41.16 | 2.1930 | 54.1 | (2,1,0) |
| 41.35 | 2.1836 | 15.9 | (0,2,0) |
| 41.35 | 2.1836 | 15.9 | (0,0,2) |
| 41.36 | 2.1830 | 39.3 | (1,-1,-1) |
| 43.54 | 2.0784 | 31.2 | (2,0,0) |
| 55.10 | 1.6669 | 1.2 | (2,-1,0) |
| 59.62 | 1.5508 | 5.8 | (1,-2,1) |
| 59.62 | 1.5508 | 5.8 | (1,0,3) |
| 61.33 | 1.5115 | 4.7 | (0,3,1) |
| 61.33 | 1.5115 | 4.7 | (0,1,3) |
| 63.00 | 1.4755 | 9.9 | (3,1,0) |
| 63.01 | 1.4753 | 2.1 | (2,-1,-1) |
| 63.95 | 1.4557 | 3.8 | (0,3,0) |
| 63.95 | 1.4557 | 3.8 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.47150
eV/atom
Energy/atom
-20.20290
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2029
eV/atom
Volume/atom
16.77
ų
c/a Ratio
1.0258
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
0.4939
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.636%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3549
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.216
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-3248232
Reference Citation
The crystal structure and related material properties of NdCu2AgPd2 were obtained from the Materials Project database (MP-ID: mp-3248232, 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_NdCu2AgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07166197
_cell_length_b 5.20267196
_cell_length_c 5.20267145
_cell_angle_alpha 63.41418614
_cell_angle_beta 60.82954744
_cell_angle_gamma 60.82955485
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCu2AgPd2
_chemical_formula_sum 'Nd1 Cu2 Ag1 Pd2'
_cell_volume 100.61839178
_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
Nd Nd0 1 0.99870229 0.00129771 0.00129771 1.0
Cu Cu1 1 0.12901631 0.61949558 0.61949558 1.0
Cu Cu2 1 0.63199153 0.61949558 0.61949558 1.0
Ag Ag3 1 0.23901402 0.26098598 0.26098598 1.0
Pd Pd4 1 0.62563742 0.62340225 0.12532291 1.0
Pd Pd5 1 0.62563742 0.12532291 0.62340225 1.0
