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NaDy7(Sn11Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3291501 · Space group: P-3m1 (#164)

Basic Information

Formula
NaDy7(Sn11Ru3)2
MP-ID
mp-3291501
Elements
4
Sites
36
Density
8.7064
g/cm³
Volume
835.10
ų
Cell a
9.8025
Å
Cell b
9.8025
Å
Cell c
10.0355
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
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.81 10.0355 4.6 (0,0,0,1)
10.42 8.4892 2.9 (1,0,-1,0)
13.66 6.4813 11.5 (1,0,-1,1)
17.68 5.0177 6.6 (0,0,0,2)
18.10 4.9012 5.1 (2,-1,-1,0)
20.16 4.4041 1.1 (2,-1,-1,1)
25.40 3.5062 1.6 (2,-1,-1,2)
26.65 3.3452 1.6 (0,0,0,3)
27.52 3.2406 2.6 (2,0,-2,2)
29.22 3.0562 5.0 (3,-1,-2,1)
32.40 2.7630 15.8 (2,-1,-1,3)
32.89 2.7235 100.0 (3,0,-3,1)
33.14 2.7032 53.6 (3,-1,-2,2)
34.13 2.6273 72.0 (2,0,-2,3)
35.79 2.5089 15.3 (0,0,0,4)
36.45 2.4648 38.2 (3,0,-3,2)
36.67 2.4506 41.6 (4,-2,-2,0)
37.38 2.4060 20.5 (1,0,-1,4)
38.23 2.3545 1.6 (1,3,-4,0)
38.23 2.3545 3.3 (4,-1,-3,0)
38.89 2.3156 4.8 (3,-1,-2,3)
39.31 2.2922 2.7 (3,1,-4,1)
39.31 2.2922 1.4 (4,-1,-3,1)
40.39 2.2333 7.7 (2,-1,-1,4)
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Energy Properties

Formation Energy/atom
-0.50390
eV/atom
Energy/atom
-26.18168
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1817
eV/atom
Volume/atom
23.20
ų
c/a Ratio
1.0238

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0086
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 · 0.611
Element Family
PostTransition-Noble
Solute Fraction
0.389
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0176
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4599
J/mol·K
Ω Parameter
4.7837
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.875%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3578
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.910
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7340
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291501
Reference Citation

The crystal structure and related material properties of NaDy7(Sn11Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3291501, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaDy7(Sn11Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80245065
_cell_length_b   9.80245155
_cell_length_c   10.03547007
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy7(Sn11Ru3)2
_chemical_formula_sum   'Na1 Dy7 Sn22 Ru6'
_cell_volume   835.09855818
_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  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.48256073  0.51743927  0.30837494  1.0
  Dy  Dy3  1  0.51743927  0.48256073  0.69162506  1.0
  Dy  Dy4  1  0.48256073  0.96512046  0.30837494  1.0
  Dy  Dy5  1  0.51743927  0.03487954  0.69162506  1.0
  Dy  Dy6  1  0.03487954  0.51743927  0.30837494  1.0
  Dy  Dy7  1  0.96512046  0.48256073  0.69162506  1.0
  Sn  Sn8  1  0.35001035  0.00000000  0.00000000  1.0
  Sn  Sn9  1  0.64998965  0.00000000  0.00000000  1.0
  Sn  Sn10  1  1.00000000  0.35001035  0.00000000  1.0
  Sn  Sn11  1  0.00000000  0.64998965  0.00000000  1.0
  Sn  Sn12  1  0.64998965  0.64998965  0.00000000  1.0
  Sn  Sn13  1  0.35001035  0.35001035  0.00000000  1.0
  Sn  Sn14  1  0.33333300  0.66666700  0.82303473  1.0
  Sn  Sn15  1  0.66666700  0.33333300  0.17696527  1.0
  Sn  Sn16  1  0.77810889  0.22189111  0.46008215  1.0
  Sn  Sn17  1  0.22189111  0.77810889  0.53991785  1.0
  Sn  Sn18  1  0.77810889  0.55621978  0.46008215  1.0
  Sn  Sn19  1  0.22189111  0.44378022  0.53991785  1.0
  Sn  Sn20  1  0.44378022  0.22189111  0.46008215  1.0
  Sn  Sn21  1  0.55621978  0.77810889  0.53991785  1.0
  Sn  Sn22  1  0.33333300  0.66666700  0.12391212  1.0
  Sn  Sn23  1  0.66666700  0.33333300  0.87608788  1.0
  Sn  Sn24  1  0.12576499  0.87423501  0.26059755  1.0
  Sn  Sn25  1  0.87423501  0.12576499  0.73940245  1.0
  Sn  Sn26  1  0.12576499  0.25152898  0.26059755  1.0
  Sn  Sn27  1  0.87423501  0.74847102  0.73940245  1.0
  Sn  Sn28  1  0.74847102  0.87423501  0.26059755  1.0
  Sn  Sn29  1  0.25152898  0.12576499  0.73940245  1.0
  Ru  Ru30  1  0.83292868  0.16707132  0.20490957  1.0
  Ru  Ru31  1  0.16707132  0.83292868  0.79509043  1.0
  Ru  Ru32  1  0.83292868  0.66585737  0.20490957  1.0
  Ru  Ru33  1  0.16707132  0.33414263  0.79509043  1.0
  Ru  Ru34  1  0.33414263  0.16707132  0.20490957  1.0
  Ru  Ru35  1  0.66585737  0.83292868  0.79509043  1.0
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