NaDy6Sn23Rh6
High-Entropy Materials HEAMP-ID: mp-3296203 · Space group: P-3m1 (#164)
Basic Information
Formula
NaDy6Sn23Rh6
MP-ID
mp-3296203
Elements
4
Sites
36
Density
8.6494
g/cm³
Volume
834.32
ų
Cell a
9.8324
Å
Cell b
9.8324
Å
Cell c
9.9650
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 10.39 | 8.5152 | 3.7 | (1,0,-1,0) |
| 13.68 | 6.4736 | 4.3 | (1,0,-1,1) |
| 17.80 | 4.9825 | 7.0 | (0,0,0,2) |
| 18.04 | 4.9162 | 4.4 | (2,-1,-1,0) |
| 20.14 | 4.4089 | 1.6 | (2,-1,-1,1) |
| 20.65 | 4.3004 | 1.2 | (1,0,-1,2) |
| 22.71 | 3.9152 | 6.6 | (2,0,-2,1) |
| 26.84 | 3.3217 | 1.4 | (0,0,0,3) |
| 27.56 | 3.2368 | 7.4 | (2,0,-2,2) |
| 29.16 | 3.0627 | 15.6 | (3,-1,-2,1) |
| 32.53 | 2.7523 | 27.2 | (2,-1,-1,3) |
| 32.81 | 2.7298 | 100.0 | (3,0,-3,1) |
| 33.14 | 2.7035 | 50.9 | (3,-1,-2,2) |
| 34.24 | 2.6189 | 51.8 | (2,0,-2,3) |
| 36.05 | 2.4913 | 14.0 | (0,0,0,4) |
| 36.43 | 2.4663 | 43.0 | (3,0,-3,2) |
| 36.56 | 2.4581 | 35.7 | (4,-2,-2,0) |
| 37.62 | 2.3910 | 21.8 | (1,0,-1,4) |
| 37.69 | 2.3866 | 1.0 | (4,-2,-2,1) |
| 38.10 | 2.3617 | 2.9 | (3,1,-4,0) |
| 38.10 | 2.3617 | 5.8 | (4,-1,-3,0) |
| 38.97 | 2.3114 | 6.8 | (2,1,-3,3) |
| 38.97 | 2.3114 | 13.6 | (3,-1,-2,3) |
| 39.20 | 2.2980 | 5.0 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-0.57622
eV/atom
Energy/atom
-25.83829
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8383
eV/atom
Volume/atom
23.18
ų
c/a Ratio
1.0135
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0118
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.639
Element Family
PostTransition-Noble
Solute Fraction
0.361
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
27.5412
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.604%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3579
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.293
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-3296203
Reference Citation
The crystal structure and related material properties of NaDy6Sn23Rh6 were obtained from the Materials Project database (MP-ID: mp-3296203, 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_NaDy6Sn23Rh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83244458
_cell_length_b 9.83244473
_cell_length_c 9.96498889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaDy6Sn23Rh6
_chemical_formula_sum 'Na1 Dy6 Sn23 Rh6'
_cell_volume 834.31583904
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.48164684 0.51835316 0.30633231 1.0
Dy Dy2 1 0.51835316 0.48164684 0.69366769 1.0
Dy Dy3 1 0.48164684 0.96329369 0.30633231 1.0
Dy Dy4 1 0.51835316 0.03670631 0.69366769 1.0
Dy Dy5 1 0.03670631 0.51835316 0.30633231 1.0
Dy Dy6 1 0.96329369 0.48164684 0.69366769 1.0
Sn Sn7 1 0.34979281 0.00000000 0.00000000 1.0
Sn Sn8 1 0.65020719 1.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.34979281 0.00000000 1.0
Sn Sn10 1 1.00000000 0.65020719 0.00000000 1.0
Sn Sn11 1 0.65020719 0.65020719 0.00000000 1.0
Sn Sn12 1 0.34979281 0.34979281 0.00000000 1.0
Sn Sn13 1 0.33333300 0.66666700 0.82239070 1.0
Sn Sn14 1 0.66666700 0.33333300 0.17760930 1.0
Sn Sn15 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn16 1 0.77784320 0.22215680 0.46152549 1.0
Sn Sn17 1 0.22215680 0.77784320 0.53847451 1.0
Sn Sn18 1 0.77784320 0.55568640 0.46152549 1.0
Sn Sn19 1 0.22215680 0.44431360 0.53847451 1.0
Sn Sn20 1 0.44431360 0.22215680 0.46152549 1.0
Sn Sn21 1 0.55568640 0.77784320 0.53847451 1.0
Sn Sn22 1 0.33333300 0.66666700 0.12039967 1.0
Sn Sn23 1 0.66666700 0.33333300 0.87960033 1.0
Sn Sn24 1 0.11613960 0.88386040 0.27901772 1.0
Sn Sn25 1 0.88386040 0.11613960 0.72098228 1.0
Sn Sn26 1 0.11613960 0.23228020 0.27901772 1.0
Sn Sn27 1 0.88386040 0.76771980 0.72098228 1.0
Sn Sn28 1 0.76771980 0.88386040 0.27901772 1.0
Sn Sn29 1 0.23228020 0.11613960 0.72098228 1.0
Rh Rh30 1 0.82816767 0.17183233 0.20281662 1.0
Rh Rh31 1 0.17183233 0.82816767 0.79718338 1.0
Rh Rh32 1 0.82816767 0.65633434 0.20281662 1.0
Rh Rh33 1 0.17183233 0.34366566 0.79718338 1.0
Rh Rh34 1 0.34366566 0.17183233 0.20281662 1.0
Rh Rh35 1 0.65633434 0.82816767 0.79718338 1.0
