Sm6DySn23Ru6
高熵材料 HEAMP-ID: mp-3293645 · Space group: Cm (#8)
Basic Information
Formula
Sm6DySn23Ru6
MP-ID
mp-3293645
Elements
4
Sites
36
Density
8.5698
g/cm³
Volume
852.85
ų
Cell a
9.8864
Å
Cell b
9.8775
Å
Cell c
10.0815
Å
α Angle
90.00
°
β Angle
90.03
°
γ Angle
119.97
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.77 | 10.0815 | 3.2 | (0,0,0,1) |
| 13.57 | 6.5249 | 3.2 | (1,0,-1,1) |
| 13.57 | 6.5248 | 6.9 | (1,-1,0,-1) |
| 13.58 | 6.5226 | 1.1 | (1,-1,0,1) |
| 17.59 | 5.0407 | 12.3 | (0,0,0,2) |
| 17.94 | 4.9432 | 2.1 | (2,-1,-1,0) |
| 20.74 | 4.2823 | 1.9 | (2,0,-2,0) |
| 20.76 | 4.2784 | 4.0 | (2,-2,0,0) |
| 22.55 | 3.9424 | 2.5 | (2,0,-2,-1) |
| 22.58 | 3.9379 | 4.3 | (2,-2,0,1) |
| 25.23 | 3.5304 | 1.8 | (2,-1,-1,-2) |
| 25.24 | 3.5283 | 2.1 | (2,-1,-1,2) |
| 25.25 | 3.5277 | 1.7 | (1,-2,1,2) |
| 26.52 | 3.3605 | 5.2 | (0,0,0,3) |
| 27.32 | 3.2647 | 3.7 | (2,0,-2,-2) |
| 27.34 | 3.2624 | 1.4 | (2,0,-2,2) |
| 27.34 | 3.2624 | 3.4 | (2,-2,0,-2) |
| 27.35 | 3.2613 | 7.7 | (2,-2,0,2) |
| 28.53 | 3.1283 | 2.4 | (1,-1,0,-3) |
| 28.54 | 3.1276 | 1.2 | (1,0,-1,3) |
| 28.97 | 3.0823 | 6.8 | (3,-1,-2,-1) |
| 28.98 | 3.0811 | 2.0 | (3,-2,-1,-1) |
| 28.99 | 3.0802 | 6.8 | (3,-2,-1,1) |
| 29.00 | 3.0787 | 7.0 | (2,-3,1,1) |
Energy Properties
Formation Energy/atom
-0.49466
eV/atom
Energy/atom
-26.38601
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.3860
eV/atom
Volume/atom
23.69
ų
c/a Ratio
1.0197
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.639
Element Family
PostTransition-Noble
Solute Fraction
0.361
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9830
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1729
J/mol·K
Ω Parameter
1.6934
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.122%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3409
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.962
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293645
Reference Citation
The crystal structure and related material properties of Sm6DySn23Ru6 were obtained from the Materials Project database (MP-ID: mp-3293645, 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_Sm6DySn23Ru6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88644399
_cell_length_b 9.87749103
_cell_length_c 10.08146650
_cell_angle_alpha 90.00000141
_cell_angle_beta 90.03472444
_cell_angle_gamma 119.97004006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6DySn23Ru6
_chemical_formula_sum 'Sm6 Dy1 Sn23 Ru6'
_cell_volume 852.84876357
_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 0.99885115 0.99942507 0.99929060 1.0
Sm Sm1 1 0.48224361 0.51799052 0.30249403 1.0
Sm Sm2 1 0.51761102 0.48159600 0.69778879 1.0
Sm Sm3 1 0.48224361 0.96425309 0.30249403 1.0
Sm Sm4 1 0.51761102 0.03601503 0.69778879 1.0
Sm Sm5 1 0.03603032 0.51801466 0.30217867 1.0
Dy Dy6 1 0.96799557 0.48399778 0.69877690 1.0
Sn Sn7 1 0.34712317 0.99921054 0.00007516 1.0
Sn Sn8 1 0.65204761 0.00036392 0.99988458 1.0
Sn Sn9 1 0.99953559 0.34792523 0.99965321 1.0
Sn Sn10 1 0.99953559 0.65161036 0.99965321 1.0
Sn Sn11 1 0.65204761 0.65168369 0.99988458 1.0
Sn Sn12 1 0.34712317 0.34791263 0.00007516 1.0
Sn Sn13 1 0.33336758 0.66668429 0.81923653 1.0
Sn Sn14 1 0.66617690 0.33308845 0.17990277 1.0
Sn Sn15 1 0.99929181 0.99964640 0.50045063 1.0
Sn Sn16 1 0.77889674 0.22338167 0.45998865 1.0
Sn Sn17 1 0.22058610 0.77682636 0.54171122 1.0
Sn Sn18 1 0.77889674 0.55551507 0.45998865 1.0
Sn Sn19 1 0.22058610 0.44375874 0.54171122 1.0
Sn Sn20 1 0.44306253 0.22153127 0.45882801 1.0
Sn Sn21 1 0.55613475 0.77806688 0.54150715 1.0
Sn Sn22 1 0.33343976 0.66671988 0.11942127 1.0
Sn Sn23 1 0.67233823 0.33616861 0.87816854 1.0
Sn Sn24 1 0.11523680 0.88447775 0.27748602 1.0
Sn Sn25 1 0.88421013 0.11741969 0.72232481 1.0
Sn Sn26 1 0.11523680 0.23075806 0.27748602 1.0
Sn Sn27 1 0.88421013 0.76679244 0.72232481 1.0
Sn Sn28 1 0.76921791 0.88460796 0.27760337 1.0
Sn Sn29 1 0.22980448 0.11490324 0.72228830 1.0
Ru Ru30 1 0.83075628 0.16932977 0.20158426 1.0
Ru Ru31 1 0.16852167 0.82951501 0.79835741 1.0
Ru Ru32 1 0.83075628 0.66142650 0.20158426 1.0
Ru Ru33 1 0.16852167 0.33900766 0.79835741 1.0
Ru Ru34 1 0.33804583 0.16902241 0.20116461 1.0
Ru Ru35 1 0.66270871 0.83135435 0.79848838 1.0
