SmCu2Pd2Au
High-Entropy Materials HEAMP-ID: mp-3248879 · Space group: Imm2 (#44)
Basic Information
Formula
SmCu2Pd2Au
MP-ID
mp-3248879
Elements
4
Sites
6
Density
11.5567
g/cm³
Volume
98.75
ų
Cell a
5.0575
Å
Cell b
5.1668
Å
Cell c
5.1668
Å
α Angle
63.40
°
β Angle
60.70
°
γ Angle
60.70
°
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 |
|---|---|---|---|
| 20.49 | 4.3335 | 13.8 | (0,1,0) |
| 21.48 | 4.1369 | 1.5 | (1,1,1) |
| 24.05 | 3.7009 | 1.9 | (1,1,0) |
| 24.76 | 3.5957 | 4.8 | (0,1,1) |
| 32.99 | 2.7151 | 13.5 | (0,1,-1) |
| 34.79 | 2.5790 | 38.9 | (1,1,2) |
| 34.79 | 2.5790 | 38.9 | (1,2,1) |
| 35.50 | 2.5288 | 27.7 | (2,1,1) |
| 39.71 | 2.2699 | 100.0 | (1,2,0) |
| 41.16 | 2.1930 | 16.8 | (0,1,2) |
| 41.16 | 2.1930 | 16.8 | (0,2,1) |
| 41.34 | 2.1841 | 57.1 | (2,2,1) |
| 41.68 | 2.1668 | 10.6 | (0,0,2) |
| 41.68 | 2.1668 | 10.6 | (0,2,0) |
| 41.70 | 2.1662 | 37.3 | (1,2,2) |
| 43.76 | 2.0685 | 25.0 | (2,2,2) |
| 55.46 | 1.6568 | 1.7 | (2,2,3) |
| 55.46 | 1.6568 | 1.7 | (2,3,2) |
| 60.08 | 1.5400 | 8.1 | (1,0,3) |
| 60.08 | 1.5400 | 8.1 | (1,3,0) |
| 61.90 | 1.4990 | 5.7 | (0,1,3) |
| 61.90 | 1.4990 | 5.7 | (0,3,1) |
| 63.29 | 1.4695 | 14.0 | (3,3,2) |
| 63.49 | 1.4653 | 3.9 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.57194
eV/atom
Energy/atom
-25.22734
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2273
eV/atom
Volume/atom
16.46
ų
c/a Ratio
1.0216
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
Cu · 0.333
Element Family
3d-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
1.1549
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.636%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4241
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248879
Reference Citation
The crystal structure and related material properties of SmCu2Pd2Au were obtained from the Materials Project database (MP-ID: mp-3248879, 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_SmCu2Pd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05750903
_cell_length_b 5.16676530
_cell_length_c 5.16676623
_cell_angle_alpha 63.40215072
_cell_angle_beta 60.69707760
_cell_angle_gamma 60.69707195
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu2Pd2Au
_chemical_formula_sum 'Sm1 Cu2 Pd2 Au1'
_cell_volume 98.74945140
_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 0.99791139 0.00208861 0.00208861 1.0
Cu Cu1 1 0.12902150 0.61916537 0.61916537 1.0
Cu Cu2 1 0.63264877 0.61916537 0.61916537 1.0
Pd Pd3 1 0.62615500 0.62389759 0.12379241 1.0
Pd Pd4 1 0.62615500 0.12379241 0.62389759 1.0
Au Au5 1 0.23810734 0.26189266 0.26189266 1.0
