Sm2Sc3Sn3Au
High-Entropy Materials HEAMP-ID: mp-3295179 · Space group: Pnma (#62)
Basic Information
Formula
Sm2Sc3Sn3Au
MP-ID
mp-3295179
Elements
4
Sites
36
Density
7.2720
g/cm³
Volume
903.05
ų
Cell a
7.5995
Å
Cell b
8.0752
Å
Cell c
14.7156
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.03 | 7.3578 | 2.1 | (0,0,2) |
| 16.01 | 5.5342 | 8.3 | (1,1,0) |
| 17.12 | 5.1800 | 2.5 | (1,1,1) |
| 20.08 | 4.4228 | 18.1 | (1,1,2) |
| 21.19 | 4.1923 | 24.4 | (0,1,3) |
| 23.41 | 3.7998 | 4.6 | (2,0,0) |
| 24.19 | 3.6789 | 5.8 | (0,0,4) |
| 24.25 | 3.6708 | 25.0 | (1,1,3) |
| 24.97 | 3.5656 | 4.5 | (1,2,0) |
| 25.16 | 3.5397 | 2.1 | (0,2,2) |
| 25.71 | 3.4653 | 1.9 | (1,2,1) |
| 25.91 | 3.4381 | 1.5 | (2,1,0) |
| 26.40 | 3.3761 | 1.1 | (2,0,2) |
| 28.66 | 3.1149 | 2.3 | (2,1,2) |
| 31.01 | 2.8841 | 100.0 | (1,2,3) |
| 31.78 | 2.8154 | 91.0 | (2,1,3) |
| 32.35 | 2.7671 | 16.8 | (2,2,0) |
| 32.94 | 2.7194 | 4.1 | (2,2,1) |
| 32.94 | 2.7194 | 17.3 | (0,2,4) |
| 33.85 | 2.6478 | 3.4 | (0,3,1) |
| 33.92 | 2.6431 | 5.8 | (2,0,4) |
| 34.52 | 2.5985 | 8.1 | (1,1,5) |
| 34.63 | 2.5900 | 8.5 | (2,2,2) |
| 35.05 | 2.5604 | 9.2 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.88019
eV/atom
Energy/atom
-25.15628
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1563
eV/atom
Volume/atom
25.08
ų
c/a Ratio
1.9364
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Sc · 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
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.5788
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.618%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4464
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.979
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295179
Reference Citation
The crystal structure and related material properties of Sm2Sc3Sn3Au were obtained from the Materials Project database (MP-ID: mp-3295179, 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_Sm2Sc3Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59949691
_cell_length_b 8.07518809
_cell_length_c 14.71554814
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Sc3Sn3Au
_chemical_formula_sum 'Sm8 Sc12 Sn12 Au4'
_cell_volume 903.05444179
_cell_formula_units_Z 4
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 0.50413622 0.32091730 0.90601466 1.0
Sm Sm1 1 0.00413622 0.17908270 0.59398534 1.0
Sm Sm2 1 0.49586378 0.67908270 0.40601466 1.0
Sm Sm3 1 0.99586378 0.82091730 0.09398534 1.0
Sm Sm4 1 0.49586378 0.67908270 0.09398534 1.0
Sm Sm5 1 0.99586378 0.82091730 0.40601466 1.0
Sm Sm6 1 0.50413622 0.32091730 0.59398534 1.0
Sm Sm7 1 0.00413622 0.17908270 0.90601466 1.0
Sc Sc8 1 0.33767930 0.82844537 0.86637554 1.0
Sc Sc9 1 0.83767930 0.67155463 0.63362446 1.0
Sc Sc10 1 0.66232070 0.17155463 0.36637554 1.0
Sc Sc11 1 0.16232070 0.32844537 0.13362446 1.0
Sc Sc12 1 0.66232070 0.17155463 0.13362446 1.0
Sc Sc13 1 0.16232070 0.32844537 0.36637554 1.0
Sc Sc14 1 0.33767930 0.82844537 0.63362446 1.0
Sc Sc15 1 0.83767930 0.67155463 0.86637554 1.0
Sc Sc16 1 0.18411769 0.50485480 0.75000000 1.0
Sc Sc17 1 0.68411769 0.99514520 0.75000000 1.0
Sc Sc18 1 0.81588231 0.49514520 0.25000000 1.0
Sc Sc19 1 0.31588231 0.00485480 0.25000000 1.0
Sn Sn20 1 0.32132194 0.03889311 0.04146074 1.0
Sn Sn21 1 0.82132194 0.46110689 0.45853926 1.0
Sn Sn22 1 0.67867806 0.96110689 0.54146074 1.0
Sn Sn23 1 0.17867806 0.53889311 0.95853926 1.0
Sn Sn24 1 0.67867806 0.96110689 0.95853926 1.0
Sn Sn25 1 0.17867806 0.53889311 0.54146074 1.0
Sn Sn26 1 0.32132194 0.03889311 0.45853926 1.0
Sn Sn27 1 0.82132194 0.46110689 0.04146074 1.0
Sn Sn28 1 0.30066961 0.13294357 0.75000000 1.0
Sn Sn29 1 0.80066961 0.36705643 0.75000000 1.0
Sn Sn30 1 0.69933039 0.86705643 0.25000000 1.0
Sn Sn31 1 0.19933039 0.63294357 0.25000000 1.0
Au Au32 1 0.53472396 0.62319504 0.75000000 1.0
Au Au33 1 0.03472396 0.87680496 0.75000000 1.0
Au Au34 1 0.46527604 0.37680496 0.25000000 1.0
Au Au35 1 0.96527604 0.12319504 0.25000000 1.0
