Basic Information
Formula
Nd8AsPd24
MP-ID
mp-3296184
Elements
3
Sites
33
Density
10.4602
g/cm³
Volume
600.53
ų
Cell a
8.4368
Å
Cell b
8.4368
Å
Cell c
8.4368
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.96 | 2.9829 | 3.6 | (2,2,0) |
| 31.82 | 2.8123 | 1.4 | (2,2,1) |
| 36.91 | 2.4355 | 100.0 | (2,2,2) |
| 38.47 | 2.3400 | 1.5 | (3,2,0) |
| 39.98 | 2.2548 | 1.3 | (3,2,1) |
| 42.88 | 2.1092 | 52.7 | (4,0,0) |
| 44.27 | 2.0462 | 3.1 | (3,2,2) |
| 50.76 | 1.7987 | 1.3 | (3,3,2) |
| 62.25 | 1.4914 | 32.1 | (4,4,0) |
| 70.61 | 1.3340 | 1.4 | (6,2,0) |
| 71.62 | 1.3176 | 1.2 | (5,4,0) |
| 74.62 | 1.2719 | 32.8 | (6,2,2) |
| 78.55 | 1.2178 | 10.1 | (4,4,4) |
| 79.53 | 1.2053 | 2.2 | (6,3,2) |
| 86.28 | 1.1274 | 1.1 | (6,4,2) |
| 87.24 | 1.1175 | 1.8 | (7,2,2) |
Energy Properties
Formation Energy/atom
-0.83817
eV/atom
Energy/atom
-25.11400
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1140
eV/atom
Volume/atom
18.20
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
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.2116
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.382%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4539
smaller = more stable mixing
VEC
8.091
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296184
Reference Citation
The crystal structure and related material properties of Nd8AsPd24 were obtained from the Materials Project database (MP-ID: mp-3296184, 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_Nd8AsPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43682216
_cell_length_b 8.43682216
_cell_length_c 8.43682216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8AsPd24
_chemical_formula_sum 'Nd8 As1 Pd24'
_cell_volume 600.53273190
_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 0.25363148 0.25363148 0.25363148 1.0
Nd Nd1 1 0.74636852 0.74636852 0.74636852 1.0
Nd Nd2 1 0.74636852 0.74636852 0.25363148 1.0
Nd Nd3 1 0.74636852 0.25363148 0.74636852 1.0
Nd Nd4 1 0.25363148 0.25363148 0.74636852 1.0
Nd Nd5 1 0.25363148 0.74636852 0.25363148 1.0
Nd Nd6 1 0.25363148 0.74636852 0.74636852 1.0
Nd Nd7 1 0.74636852 0.25363148 0.25363148 1.0
As As8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.25974669 0.50000000 0.00000000 1.0
Pd Pd10 1 0.74025331 0.50000000 0.00000000 1.0
Pd Pd11 1 0.00000000 0.25974669 0.50000000 1.0
Pd Pd12 1 0.50000000 0.25974669 0.00000000 1.0
Pd Pd13 1 0.00000000 0.74025331 0.50000000 1.0
Pd Pd14 1 0.50000000 0.74025331 0.00000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.25974669 1.0
Pd Pd16 1 0.25974669 0.00000000 0.50000000 1.0
Pd Pd17 1 0.50000000 0.00000000 0.74025331 1.0
Pd Pd18 1 0.74025331 0.00000000 0.50000000 1.0
Pd Pd19 1 0.00000000 0.50000000 0.25974669 1.0
Pd Pd20 1 0.00000000 0.50000000 0.74025331 1.0
Pd Pd21 1 0.25320688 0.50000000 0.50000000 1.0
Pd Pd22 1 0.74679312 0.50000000 0.50000000 1.0
Pd Pd23 1 0.50000000 0.25320688 0.50000000 1.0
Pd Pd24 1 0.50000000 0.74679312 0.50000000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.25320688 1.0
Pd Pd26 1 0.50000000 0.50000000 0.74679312 1.0
Pd Pd27 1 0.29038658 0.00000000 0.00000000 1.0
Pd Pd28 1 0.70961342 0.00000000 0.00000000 1.0
Pd Pd29 1 0.00000000 0.29038658 0.00000000 1.0
Pd Pd30 1 0.00000000 0.70961342 0.00000000 1.0
Pd Pd31 1 0.00000000 0.00000000 0.29038658 1.0
Pd Pd32 1 0.00000000 0.00000000 0.70961342 1.0
