PmNd(SiPd)2
High-Entropy Materials HEAMP-ID: mp-3247242 · Space group: Imm2 (#44)
Basic Information
Formula
PmNd(SiPd)2
MP-ID
mp-3247242
Elements
4
Sites
6
Density
7.3640
g/cm³
Volume
125.88
ų
Cell a
5.8305
Å
Cell b
5.8305
Å
Cell c
5.8305
Å
α Angle
136.86
°
β Angle
100.34
°
γ Angle
95.22
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 23.83 | 3.7347 | 16.4 | (1,-1,1) |
| 23.93 | 3.7184 | 15.6 | (0,0,1) |
| 23.93 | 3.7184 | 15.6 | (1,-1,0) |
| 33.09 | 2.7075 | 66.2 | (0,2,-2) |
| 33.16 | 2.7013 | 33.3 | (1,1,-2) |
| 33.16 | 2.7013 | 100.0 | (2,0,-1) |
| 41.96 | 2.1531 | 27.2 | (1,-1,2) |
| 41.96 | 2.1531 | 27.2 | (2,-2,1) |
| 42.15 | 2.1437 | 26.8 | (1,-1,-1) |
| 46.19 | 1.9654 | 20.6 | (2,2,-2) |
| 48.77 | 1.8674 | 2.3 | (2,-2,2) |
| 48.99 | 1.8592 | 2.4 | (0,0,2) |
| 48.99 | 1.8592 | 2.4 | (2,-2,0) |
| 52.62 | 1.7393 | 3.9 | (1,3,-3) |
| 52.68 | 1.7376 | 1.9 | (2,2,-3) |
| 52.68 | 1.7376 | 5.7 | (3,1,-2) |
| 54.39 | 1.6867 | 16.4 | (1,-3,3) |
| 54.61 | 1.6807 | 7.9 | (1,1,-3) |
| 54.61 | 1.6807 | 23.6 | (3,-1,-1) |
| 64.16 | 1.4516 | 7.6 | (1,3,-4) |
| 64.16 | 1.4516 | 22.8 | (4,0,-1) |
| 64.30 | 1.4487 | 7.6 | (3,1,-3) |
| 64.30 | 1.4487 | 7.6 | (1,3,-1) |
| 66.25 | 1.4107 | 1.0 | (2,-2,3) |
Energy Properties
Formation Energy/atom
-0.95651
eV/atom
Energy/atom
-21.36102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3610
eV/atom
Volume/atom
20.98
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
0.0000
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
Si · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.5939
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.500%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4484
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.091
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247242
Reference Citation
The crystal structure and related material properties of PmNd(SiPd)2 were obtained from the Materials Project database (MP-ID: mp-3247242, 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_PmNd(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83052456
_cell_length_b 5.83052432
_cell_length_c 5.83052553
_cell_angle_alpha 136.85581198
_cell_angle_beta 100.33502634
_cell_angle_gamma 95.21891147
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmNd(SiPd)2
_chemical_formula_sum 'Pm1 Nd1 Si2 Pd2'
_cell_volume 125.88357625
_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
Pm Pm0 1 0.99911833 0.00000000 0.99911833 1.0
Nd Nd1 1 0.50046595 0.50000000 0.00046595 1.0
Si Si2 1 0.91846956 0.25236994 0.66610063 1.0
Si Si3 1 0.41372969 0.74762906 0.66609963 1.0
Pd Pd4 1 0.58488333 0.25077610 0.33410823 1.0
Pd Pd5 1 0.08333213 0.74922290 0.33410823 1.0
