SmCu2Pt2Au
High-Entropy Materials HEAMP-ID: mp-3248750 · Space group: Imm2 (#44)
Basic Information
Formula
SmCu2Pt2Au
MP-ID
mp-3248750
Elements
4
Sites
6
Density
14.3958
g/cm³
Volume
99.73
ų
Cell a
5.0807
Å
Cell b
5.1775
Å
Cell c
5.1775
Å
α Angle
63.81
°
β Angle
60.62
°
γ Angle
60.62
°
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 |
|---|---|---|---|
| 20.41 | 4.3510 | 7.4 | (0,1,0) |
| 20.41 | 4.3510 | 7.4 | (0,0,1) |
| 21.43 | 4.1462 | 18.6 | (1,1,1) |
| 23.90 | 3.7234 | 1.0 | (1,0,1) |
| 23.90 | 3.7234 | 1.0 | (1,1,0) |
| 24.82 | 3.5869 | 31.1 | (0,1,1) |
| 32.73 | 2.7362 | 2.2 | (0,1,-1) |
| 34.73 | 2.5832 | 41.5 | (1,2,1) |
| 34.73 | 2.5832 | 41.5 | (1,1,2) |
| 35.33 | 2.5404 | 57.7 | (2,1,1) |
| 39.46 | 2.2837 | 100.0 | (1,-1,1) |
| 39.46 | 2.2837 | 100.0 | (1,0,2) |
| 41.15 | 2.1938 | 60.9 | (2,2,1) |
| 41.20 | 2.1912 | 18.2 | (0,2,1) |
| 41.20 | 2.1912 | 18.2 | (0,1,2) |
| 41.51 | 2.1755 | 25.4 | (0,2,0) |
| 41.51 | 2.1755 | 25.4 | (0,0,2) |
| 41.75 | 2.1636 | 73.5 | (1,2,2) |
| 43.66 | 2.0731 | 56.7 | (2,2,2) |
| 48.92 | 1.8617 | 3.9 | (2,2,0) |
| 50.92 | 1.7934 | 2.9 | (0,2,2) |
| 54.03 | 1.6971 | 3.9 | (1,3,1) |
| 54.03 | 1.6971 | 3.9 | (1,1,3) |
| 55.37 | 1.6592 | 1.9 | (2,3,2) |
Energy Properties
Formation Energy/atom
-0.69180
eV/atom
Energy/atom
-34.85628
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.8563
eV/atom
Volume/atom
16.62
ų
c/a Ratio
1.0190
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
1.0767
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.442%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4390
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.222
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-3248750
Reference Citation
The crystal structure and related material properties of SmCu2Pt2Au were obtained from the Materials Project database (MP-ID: mp-3248750, 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_SmCu2Pt2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08073379
_cell_length_b 5.17744889
_cell_length_c 5.17744760
_cell_angle_alpha 63.80661601
_cell_angle_beta 60.61602131
_cell_angle_gamma 60.61603082
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu2Pt2Au
_chemical_formula_sum 'Sm1 Cu2 Pt2 Au1'
_cell_volume 99.72919154
_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 0.99701415 0.00298585 0.00298585 1.0
Cu Cu1 1 0.13047345 0.61814703 0.61814703 1.0
Cu Cu2 1 0.63323150 0.61814703 0.61814703 1.0
Pt Pt3 1 0.62711238 0.62321784 0.12255941 1.0
Pt Pt4 1 0.62711238 0.12255941 0.62321784 1.0
Au Au5 1 0.23505616 0.26494384 0.26494384 1.0
