NdPaPd5Pt
High-Entropy Materials HEAMP-ID: mp-3247266 · Space group: Amm2 (#38)
Basic Information
Formula
NdPaPd5Pt
MP-ID
mp-3247266
Elements
4
Sites
8
Density
12.8222
g/cm³
Volume
142.77
ų
Cell a
5.7973
Å
Cell b
5.7973
Å
Cell c
4.9188
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.27
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.64 | 5.0274 | 6.2 | (1,-1,0,0) |
| 18.03 | 4.9188 | 5.2 | (0,0,0,1) |
| 25.33 | 3.5159 | 9.5 | (1,-1,0,1) |
| 25.38 | 3.5089 | 2.2 | (1,0,-1,1) |
| 30.98 | 2.8869 | 3.1 | (1,1,-2,0) |
| 35.72 | 2.5137 | 12.4 | (2,-2,0,0) |
| 35.87 | 2.5035 | 24.5 | (2,0,-2,0) |
| 36.08 | 2.4897 | 2.1 | (1,1,-2,1) |
| 36.54 | 2.4594 | 44.1 | (0,0,0,2) |
| 40.29 | 2.2383 | 50.3 | (2,-2,0,1) |
| 40.43 | 2.2311 | 100.0 | (2,0,-2,1) |
| 40.85 | 2.2092 | 1.7 | (1,-1,0,2) |
| 47.99 | 1.8957 | 1.6 | (3,-1,-2,0) |
| 48.63 | 1.8721 | 1.9 | (1,1,-2,2) |
| 51.67 | 1.7689 | 1.2 | (3,-1,-2,1) |
| 51.67 | 1.7689 | 1.2 | (1,-3,2,1) |
| 52.02 | 1.7579 | 8.5 | (2,-2,0,2) |
| 52.13 | 1.7544 | 16.9 | (2,0,-2,2) |
| 59.28 | 1.5588 | 1.0 | (1,-1,0,3) |
| 61.79 | 1.5015 | 1.6 | (3,-1,-2,2) |
| 64.27 | 1.4493 | 16.5 | (4,-2,-2,0) |
| 64.56 | 1.4434 | 8.2 | (2,2,-4,0) |
| 68.30 | 1.3733 | 10.5 | (2,-2,0,3) |
| 68.40 | 1.3716 | 21.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.87028
eV/atom
Energy/atom
-34.94078
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9408
eV/atom
Volume/atom
17.85
ų
c/a Ratio
0.8485
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
Pd · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
0.5334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.193%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3980
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.953
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247266
Reference Citation
The crystal structure and related material properties of NdPaPd5Pt were obtained from the Materials Project database (MP-ID: mp-3247266, 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_NdPaPd5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79725820
_cell_length_b 5.79725780
_cell_length_c 4.91875465
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.26850133
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPaPd5Pt
_chemical_formula_sum 'Nd1 Pa1 Pd5 Pt1'
_cell_volume 142.77417324
_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 0.66708361 0.33291639 0.25000000 1.0
Pa Pa1 1 0.33283981 0.66716019 0.75000000 1.0
Pd Pd2 1 0.31841798 0.15996025 0.75000000 1.0
Pd Pd3 1 0.84003975 0.68158202 0.75000000 1.0
Pd Pd4 1 0.16442422 0.83557578 0.25000000 1.0
Pd Pd5 1 0.67194318 0.83503502 0.25000000 1.0
Pd Pd6 1 0.16496498 0.32805682 0.25000000 1.0
Pt Pt7 1 0.84028647 0.15971353 0.75000000 1.0
