SmCu2HgPt2
High-Entropy Materials HEAMP-ID: mp-3248476 · Space group: Imm2 (#44)
Basic Information
Formula
SmCu2HgPt2
MP-ID
mp-3248476
Elements
4
Sites
6
Density
14.0775
g/cm³
Volume
102.41
ų
Cell a
5.5028
Å
Cell b
5.2265
Å
Cell c
5.2265
Å
α Angle
58.75
°
β Angle
58.24
°
γ Angle
58.24
°
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 |
|---|---|---|---|
| 20.25 | 4.3852 | 10.9 | (1,0,0) |
| 21.21 | 4.1882 | 13.4 | (0,1,0) |
| 24.53 | 3.6294 | 19.1 | (0,1,1) |
| 32.54 | 2.7514 | 1.6 | (2,1,1) |
| 34.38 | 2.6085 | 28.7 | (1,0,-1) |
| 34.38 | 2.6085 | 28.7 | (1,2,1) |
| 35.00 | 2.5639 | 39.4 | (0,1,-1) |
| 39.18 | 2.2996 | 33.3 | (2,0,1) |
| 39.18 | 2.2996 | 100.0 | (2,1,0) |
| 40.74 | 2.2150 | 11.8 | (1,-1,-1) |
| 40.74 | 2.2149 | 11.8 | (1,2,2) |
| 40.77 | 2.2133 | 21.5 | (1,1,-1) |
| 40.77 | 2.2133 | 21.5 | (1,2,0) |
| 41.17 | 2.1926 | 18.3 | (2,0,0) |
| 41.17 | 2.1926 | 18.3 | (2,2,2) |
| 41.26 | 2.1882 | 53.5 | (0,2,1) |
| 43.20 | 2.0941 | 36.6 | (0,2,0) |
| 48.54 | 1.8757 | 1.3 | (2,0,2) |
| 48.54 | 1.8757 | 1.3 | (2,2,0) |
| 50.28 | 1.8147 | 1.6 | (0,2,2) |
| 53.51 | 1.7126 | 1.1 | (2,-1,0) |
| 53.51 | 1.7126 | 1.1 | (2,0,-1) |
| 53.51 | 1.7126 | 2.1 | (2,3,2) |
| 54.77 | 1.6761 | 1.1 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-0.63024
eV/atom
Energy/atom
-34.59187
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.5919
eV/atom
Volume/atom
17.07
ų
c/a Ratio
0.9498
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
1.2444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.462%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3717
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.403
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-3248476
Reference Citation
The crystal structure and related material properties of SmCu2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3248476, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_SmCu2HgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50280035
_cell_length_b 5.22650018
_cell_length_c 5.22650028
_cell_angle_alpha 58.75391923
_cell_angle_beta 58.23527305
_cell_angle_gamma 58.23527713
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu2HgPt2
_chemical_formula_sum 'Sm1 Cu2 Hg1 Pt2'
_cell_volume 102.41118654
_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 0.99578282 0.00421718 0.00421718 1.0
Cu Cu1 1 0.37956123 0.87114394 0.36973360 1.0
Cu Cu2 1 0.37956123 0.36973360 0.87114394 1.0
Hg Hg3 1 0.74042492 0.75957508 0.75957508 1.0
Pt Pt4 1 0.37774512 0.37266560 0.37266560 1.0
Pt Pt5 1 0.87692367 0.37266560 0.37266560 1.0
