Nd8PaPd24
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294925 · Space group: Pm-3m (#221)
Basic Information
Formula
Nd8PaPd24
MP-ID
mp-3294925
Elements
3
Sites
33
Density
10.5856
g/cm³
Volume
617.91
ų
Cell a
8.5174
Å
Cell b
8.5174
Å
Cell c
8.5174
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 23.35 | 3.8091 | 3.0 | (2,1,0) |
| 25.62 | 3.4772 | 1.0 | (2,1,1) |
| 29.67 | 3.0114 | 10.5 | (2,2,0) |
| 31.51 | 2.8392 | 6.3 | (2,2,1) |
| 33.26 | 2.6935 | 3.8 | (3,1,0) |
| 34.94 | 2.5681 | 1.5 | (3,1,1) |
| 36.55 | 2.4588 | 100.0 | (2,2,2) |
| 38.09 | 2.3623 | 7.4 | (3,2,0) |
| 39.59 | 2.2764 | 6.9 | (3,2,1) |
| 42.45 | 2.1294 | 62.3 | (4,0,0) |
| 43.82 | 2.0658 | 11.8 | (3,2,2) |
| 45.16 | 2.0076 | 3.0 | (4,1,1) |
| 46.47 | 1.9540 | 1.7 | (3,3,1) |
| 50.24 | 1.8159 | 4.6 | (3,3,2) |
| 52.64 | 1.7386 | 1.6 | (4,2,2) |
| 53.82 | 1.7035 | 2.3 | (5,0,0) |
| 58.34 | 1.5817 | 1.5 | (5,2,0) |
| 61.60 | 1.5057 | 35.0 | (4,4,0) |
| 62.66 | 1.4827 | 1.2 | (5,2,2) |
| 63.71 | 1.4607 | 1.3 | (5,3,0) |
| 65.79 | 1.4196 | 1.5 | (4,4,2) |
| 66.81 | 1.4003 | 1.2 | (6,1,0) |
| 67.83 | 1.3817 | 1.6 | (5,3,2) |
| 69.84 | 1.3467 | 4.6 | (6,2,0) |
Energy Properties
Formation Energy/atom
-0.82953
eV/atom
Energy/atom
-26.98865
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9887
eV/atom
Volume/atom
18.72
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
0.0004
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 · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6811
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.6626
J/mol·K
Ω Parameter
0.2144
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.103%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4581
smaller = more stable mixing
VEC
8.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.886
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6200
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.681
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.727
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294925
Reference Citation
The crystal structure and related material properties of Nd8PaPd24 were obtained from the Materials Project database (MP-ID: mp-3294925, 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_Nd8PaPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51744094
_cell_length_b 8.51744094
_cell_length_c 8.51744094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8PaPd24
_chemical_formula_sum 'Nd8 Pa1 Pd24'
_cell_volume 617.91308484
_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 0.25483988 0.25483988 0.25483988 1.0
Nd Nd1 1 0.74516012 0.74516012 0.74516012 1.0
Nd Nd2 1 0.74516012 0.74516012 0.25483988 1.0
Nd Nd3 1 0.74516012 0.25483988 0.74516012 1.0
Nd Nd4 1 0.25483988 0.25483988 0.74516012 1.0
Nd Nd5 1 0.25483988 0.74516012 0.25483988 1.0
Nd Nd6 1 0.25483988 0.74516012 0.74516012 1.0
Nd Nd7 1 0.74516012 0.25483988 0.25483988 1.0
Pa Pa8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.26724481 0.50000000 0.00000000 1.0
Pd Pd10 1 0.73275519 0.50000000 0.00000000 1.0
Pd Pd11 1 0.00000000 0.26724481 0.50000000 1.0
Pd Pd12 1 0.50000000 0.26724481 0.00000000 1.0
Pd Pd13 1 0.00000000 0.73275519 0.50000000 1.0
Pd Pd14 1 0.50000000 0.73275519 0.00000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.26724481 1.0
Pd Pd16 1 0.26724481 0.00000000 0.50000000 1.0
Pd Pd17 1 0.50000000 0.00000000 0.73275519 1.0
Pd Pd18 1 0.73275519 0.00000000 0.50000000 1.0
Pd Pd19 1 0.00000000 0.50000000 0.26724481 1.0
Pd Pd20 1 0.00000000 0.50000000 0.73275519 1.0
Pd Pd21 1 0.25440980 0.50000000 0.50000000 1.0
Pd Pd22 1 0.74559020 0.50000000 0.50000000 1.0
Pd Pd23 1 0.50000000 0.25440980 0.50000000 1.0
Pd Pd24 1 0.50000000 0.74559020 0.50000000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.25440980 1.0
Pd Pd26 1 0.50000000 0.50000000 0.74559020 1.0
Pd Pd27 1 0.31446690 0.00000000 0.00000000 1.0
Pd Pd28 1 0.68553310 0.00000000 0.00000000 1.0
Pd Pd29 1 0.00000000 0.31446690 0.00000000 1.0
Pd Pd30 1 0.00000000 0.68553310 0.00000000 1.0
Pd Pd31 1 0.00000000 0.00000000 0.31446690 1.0
Pd Pd32 1 0.00000000 0.00000000 0.68553310 1.0
