Nd7PaTiPd24
High-Entropy Materials HEAMP-ID: mp-3294288 · Space group: R3m (#160)
Basic Information
Formula
Nd7PaTiPd24
MP-ID
mp-3294288
Elements
4
Sites
33
Density
10.6167
g/cm³
Volume
601.03
ų
Cell a
8.4393
Å
Cell b
8.4393
Å
Cell c
8.4393
Å
α Angle
89.69
°
β Angle
89.69
°
γ Angle
89.69
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.48 | 8.4390 | 2.5 | (1,0,0) |
| 14.80 | 5.9837 | 2.3 | (1,1,0) |
| 21.05 | 4.2195 | 2.2 | (2,0,0) |
| 29.86 | 2.9918 | 3.5 | (2,2,0) |
| 30.03 | 2.9755 | 3.2 | (2,0,-2) |
| 31.81 | 2.8130 | 1.6 | (2,2,-1) |
| 36.69 | 2.4496 | 33.2 | (2,2,2) |
| 36.97 | 2.4317 | 100.0 | (2,2,-2) |
| 38.36 | 2.3465 | 1.7 | (3,2,0) |
| 38.56 | 2.3347 | 1.6 | (3,0,-2) |
| 40.09 | 2.2493 | 1.1 | (3,-1,-2) |
| 42.87 | 2.1098 | 67.5 | (4,0,0) |
| 44.01 | 2.0574 | 1.4 | (3,2,2) |
| 44.31 | 2.0441 | 2.5 | (4,0,-1) |
| 48.11 | 1.8912 | 1.5 | (4,2,0) |
| 48.34 | 1.8829 | 1.5 | (4,0,-2) |
| 62.04 | 1.4959 | 19.7 | (4,4,0) |
| 62.42 | 1.4878 | 20.2 | (4,0,-4) |
| 70.45 | 1.3365 | 1.5 | (6,2,0) |
| 70.72 | 1.3321 | 1.3 | (6,0,-2) |
| 71.38 | 1.3215 | 1.0 | (5,4,0) |
| 74.29 | 1.2767 | 10.2 | (6,2,2) |
| 74.64 | 1.2716 | 21.1 | (6,2,-2) |
| 74.81 | 1.2691 | 10.7 | (6,-2,-2) |
Energy Properties
Formation Energy/atom
-0.82753
eV/atom
Energy/atom
-26.48725
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4873
eV/atom
Volume/atom
18.21
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
0.0699
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
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
0.7724
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4220
J/mol·K
Ω Parameter
0.2549
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.590%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4423
smaller = more stable mixing
VEC
8.281
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.320
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5572
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294288
Reference Citation
The crystal structure and related material properties of Nd7PaTiPd24 were obtained from the Materials Project database (MP-ID: mp-3294288, 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_Nd7PaTiPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43926307
_cell_length_b 8.43926307
_cell_length_c 8.43926307
_cell_angle_alpha 89.68512022
_cell_angle_beta 89.68512022
_cell_angle_gamma 89.68512022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd7PaTiPd24
_chemical_formula_sum 'Nd7 Pa1 Ti1 Pd24'
_cell_volume 601.02698441
_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 0.74704486 0.74704486 0.74704486 1.0
Nd Nd1 1 0.74834468 0.74834468 0.25018359 1.0
Nd Nd2 1 0.74834468 0.25018359 0.74834468 1.0
Nd Nd3 1 0.25170255 0.25170255 0.75191666 1.0
Nd Nd4 1 0.25170255 0.75191666 0.25170255 1.0
Nd Nd5 1 0.25018359 0.74834468 0.74834468 1.0
Nd Nd6 1 0.75191666 0.25170255 0.25170255 1.0
Pa Pa7 1 0.25342977 0.25342977 0.25342977 1.0
Ti Ti8 1 0.99794128 0.99794128 0.99794128 1.0
Pd Pd9 1 0.26258515 0.49612760 0.00957864 1.0
Pd Pd10 1 0.73734479 0.49811889 0.99957469 1.0
Pd Pd11 1 0.00957864 0.26258515 0.49612760 1.0
Pd Pd12 1 0.49612760 0.26258515 0.00957864 1.0
Pd Pd13 1 0.99957469 0.73734479 0.49811889 1.0
Pd Pd14 1 0.49811889 0.73734479 0.99957469 1.0
Pd Pd15 1 0.49612760 0.00957864 0.26258515 1.0
Pd Pd16 1 0.26258515 0.00957864 0.49612760 1.0
Pd Pd17 1 0.49811889 0.99957469 0.73734479 1.0
Pd Pd18 1 0.73734479 0.99957469 0.49811889 1.0
Pd Pd19 1 0.00957864 0.49612760 0.26258515 1.0
Pd Pd20 1 0.99957469 0.49811889 0.73734479 1.0
Pd Pd21 1 0.25495717 0.49521113 0.49521113 1.0
Pd Pd22 1 0.74712766 0.49877930 0.49877930 1.0
Pd Pd23 1 0.49521113 0.25495717 0.49521113 1.0
Pd Pd24 1 0.49877930 0.74712766 0.49877930 1.0
Pd Pd25 1 0.49521113 0.49521113 0.25495717 1.0
Pd Pd26 1 0.49877930 0.49877930 0.74712766 1.0
Pd Pd27 1 0.29699391 0.00454246 0.00454246 1.0
Pd Pd28 1 0.69838575 0.99909981 0.99909981 1.0
Pd Pd29 1 0.00454246 0.29699391 0.00454246 1.0
Pd Pd30 1 0.99909981 0.69838575 0.99909981 1.0
Pd Pd31 1 0.00454246 0.00454246 0.29699391 1.0
Pd Pd32 1 0.99909981 0.99909981 0.69838575 1.0
