SmPd2Pt2Au
High-Entropy Materials HEAMP-ID: mp-3253423 · Space group: Imm2 (#44)
Basic Information
Formula
SmPd2Pt2Au
MP-ID
mp-3253423
Elements
4
Sites
6
Density
14.7319
g/cm³
Volume
107.12
ų
Cell a
5.3307
Å
Cell b
5.3307
Å
Cell c
5.3307
Å
α Angle
120.14
°
β Angle
119.86
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 20.38 | 4.3587 | 2.9 | (1,0,0) |
| 20.43 | 4.3465 | 25.6 | (1,0,-1) |
| 23.60 | 3.7696 | 1.7 | (0,0,1) |
| 23.60 | 3.7692 | 14.3 | (1,1,-1) |
| 33.55 | 2.6711 | 6.5 | (1,-1,1) |
| 33.62 | 2.6654 | 70.8 | (1,1,0) |
| 33.62 | 2.6654 | 23.6 | (0,2,-1) |
| 33.70 | 2.6599 | 51.1 | (1,-1,-1) |
| 39.60 | 2.2757 | 100.0 | (1,0,1) |
| 39.60 | 2.2757 | 100.0 | (2,-1,0) |
| 39.64 | 2.2738 | 54.6 | (2,1,-1) |
| 39.67 | 2.2721 | 97.3 | (2,1,-2) |
| 39.70 | 2.2705 | 53.1 | (0,1,1) |
| 39.70 | 2.2705 | 53.1 | (2,-1,-1) |
| 41.43 | 2.1793 | 78.2 | (2,0,0) |
| 41.55 | 2.1733 | 80.5 | (2,0,-2) |
| 48.29 | 1.8848 | 4.4 | (0,0,2) |
| 48.29 | 1.8848 | 4.4 | (2,-2,0) |
| 48.29 | 1.8846 | 4.6 | (2,2,-2) |
| 52.90 | 1.7307 | 2.5 | (2,1,0) |
| 52.90 | 1.7307 | 2.5 | (3,0,-1) |
| 53.05 | 1.7262 | 2.1 | (2,-1,-2) |
| 54.43 | 1.6858 | 3.0 | (1,1,1) |
| 54.43 | 1.6858 | 3.0 | (3,-1,-1) |
Energy Properties
Formation Energy/atom
-0.71940
eV/atom
Energy/atom
-38.92177
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.9218
eV/atom
Volume/atom
17.85
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
Pd · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.9599
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.733%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4364
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.000
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-3253423
Reference Citation
The crystal structure and related material properties of SmPd2Pt2Au were obtained from the Materials Project database (MP-ID: mp-3253423, 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_SmPd2Pt2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33073382
_cell_length_b 5.33073363
_cell_length_c 5.33073439
_cell_angle_alpha 120.13533588
_cell_angle_beta 119.85763027
_cell_angle_gamma 90.00625194
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPd2Pt2Au
_chemical_formula_sum 'Sm1 Pd2 Pt2 Au1'
_cell_volume 107.11886226
_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
Sm Sm0 1 0.00165594 0.00165594 1.00000000 1.0
Pd Pd1 1 0.62340857 0.37472411 0.75131554 1.0
Pd Pd2 1 0.62340857 0.87209402 0.24868446 1.0
Pt Pt3 1 0.62325810 0.37415174 0.24910536 1.0
Pt Pt4 1 0.12504638 0.37415174 0.75089464 1.0
Au Au5 1 0.25322245 0.75322245 0.50000000 1.0
