Basic Information
Formula
Nd8TaPd24
MP-ID
mp-3293484
Elements
3
Sites
33
Density
10.6540
g/cm³
Volume
606.14
ų
Cell a
8.4630
Å
Cell b
8.4630
Å
Cell c
8.4630
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 |
|---|---|---|---|
| 23.51 | 3.7848 | 1.2 | (2,1,0) |
| 29.86 | 2.9921 | 7.4 | (2,2,0) |
| 31.72 | 2.8210 | 3.6 | (3,0,0) |
| 33.48 | 2.6762 | 2.6 | (3,1,0) |
| 35.17 | 2.5517 | 1.0 | (3,1,1) |
| 36.79 | 2.4431 | 100.0 | (2,2,2) |
| 38.35 | 2.3472 | 5.7 | (3,2,0) |
| 39.86 | 2.2618 | 4.3 | (3,2,1) |
| 42.74 | 2.1157 | 58.8 | (4,0,0) |
| 44.12 | 2.0526 | 6.5 | (4,1,0) |
| 45.47 | 1.9947 | 2.0 | (4,1,1) |
| 46.79 | 1.9415 | 1.3 | (3,3,1) |
| 50.59 | 1.8043 | 3.1 | (3,3,2) |
| 53.01 | 1.7275 | 1.4 | (4,2,2) |
| 54.19 | 1.6926 | 1.4 | (4,3,0) |
| 58.75 | 1.5715 | 1.5 | (4,3,2) |
| 62.04 | 1.4961 | 34.4 | (4,4,0) |
| 66.26 | 1.4105 | 1.0 | (6,0,0) |
| 70.36 | 1.3381 | 3.2 | (6,2,0) |
| 71.36 | 1.3217 | 2.2 | (4,4,3) |
| 74.35 | 1.2758 | 30.4 | (6,2,2) |
| 75.33 | 1.2616 | 2.3 | (5,4,2) |
| 76.31 | 1.2478 | 1.7 | (6,3,1) |
| 78.26 | 1.2215 | 10.3 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.80323
eV/atom
Energy/atom
-26.10586
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1059
eV/atom
Volume/atom
18.37
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
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.000
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
0.2029
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.749%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4581
smaller = more stable mixing
VEC
8.152
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.669
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6200
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293484
Reference Citation
The crystal structure and related material properties of Nd8TaPd24 were obtained from the Materials Project database (MP-ID: mp-3293484, 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_Nd8TaPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46297668
_cell_length_b 8.46297668
_cell_length_c 8.46297668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8TaPd24
_chemical_formula_sum 'Nd8 Ta1 Pd24'
_cell_volume 606.13509790
_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 0.25210145 0.25210145 0.25210145 1.0
Nd Nd1 1 0.74789855 0.74789855 0.74789855 1.0
Nd Nd2 1 0.74789855 0.74789855 0.25210145 1.0
Nd Nd3 1 0.74789855 0.25210145 0.74789855 1.0
Nd Nd4 1 0.25210145 0.25210145 0.74789855 1.0
Nd Nd5 1 0.25210145 0.74789855 0.25210145 1.0
Nd Nd6 1 0.25210145 0.74789855 0.74789855 1.0
Nd Nd7 1 0.74789855 0.25210145 0.25210145 1.0
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.26412435 0.50000000 0.00000000 1.0
Pd Pd10 1 0.73587565 0.50000000 0.00000000 1.0
Pd Pd11 1 0.00000000 0.26412435 0.50000000 1.0
Pd Pd12 1 0.50000000 0.26412435 0.00000000 1.0
Pd Pd13 1 0.00000000 0.73587565 0.50000000 1.0
Pd Pd14 1 0.50000000 0.73587565 0.00000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.26412435 1.0
Pd Pd16 1 0.26412435 0.00000000 0.50000000 1.0
Pd Pd17 1 0.50000000 0.00000000 0.73587565 1.0
Pd Pd18 1 0.73587565 0.00000000 0.50000000 1.0
Pd Pd19 1 0.00000000 0.50000000 0.26412435 1.0
Pd Pd20 1 0.00000000 0.50000000 0.73587565 1.0
Pd Pd21 1 0.25429883 0.50000000 0.50000000 1.0
Pd Pd22 1 0.74570117 0.50000000 0.50000000 1.0
Pd Pd23 1 0.50000000 0.25429883 0.50000000 1.0
Pd Pd24 1 0.50000000 0.74570117 0.50000000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.25429883 1.0
Pd Pd26 1 0.50000000 0.50000000 0.74570117 1.0
Pd Pd27 1 0.30406964 0.00000000 0.00000000 1.0
Pd Pd28 1 0.69593036 0.00000000 0.00000000 1.0
Pd Pd29 1 0.00000000 0.30406964 0.00000000 1.0
Pd Pd30 1 0.00000000 0.69593036 0.00000000 1.0
Pd Pd31 1 0.00000000 0.00000000 0.30406964 1.0
Pd Pd32 1 0.00000000 0.00000000 0.69593036 1.0
