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NdSn6(IrRu)2

High-Entropy Materials HEA

MP-ID: mp-3251466 · Space group: Fmm2 (#42)

Basic Information

Formula
NdSn6(IrRu)2
MP-ID
mp-3251466
Elements
4
Sites
11
Density
10.1391
g/cm³
Volume
236.34
ų
Cell a
6.9643
Å
Cell b
6.9643
Å
Cell c
6.9725
Å
α Angle
120.79
°
β Angle
120.79
°
γ Angle
88.57
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
15.64 5.6657 45.7 (1,0,0)
18.20 4.8743 43.6 (0,0,1)
18.24 4.8626 29.0 (1,-1,0)
25.56 3.4854 12.0 (1,1,0)
25.56 3.4854 12.0 (1,1,-2)
25.59 3.4811 10.7 (0,2,-1)
25.59 3.4811 10.7 (2,0,-1)
25.88 3.4425 18.2 (1,-1,1)
29.85 2.9932 85.3 (2,1,-1)
30.35 2.9446 21.1 (1,0,1)
30.35 2.9446 21.1 (1,0,-2)
30.41 2.9394 19.3 (2,-1,0)
30.41 2.9394 19.3 (2,-1,-1)
31.58 2.8328 73.8 (2,0,0)
36.03 2.4928 36.3 (2,2,-2)
36.88 2.4372 8.8 (0,0,2)
36.97 2.4313 46.3 (2,-2,0)
39.89 2.2600 51.6 (2,1,0)
39.89 2.2600 51.6 (2,1,-3)
39.93 2.2576 100.0 (3,0,-1)
39.93 2.2576 33.3 (3,0,-2)
40.33 2.2365 17.7 (2,-1,1)
40.33 2.2365 53.0 (1,-2,-1)
40.65 2.2194 7.2 (2,2,-1)
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Energy Properties

Formation Energy/atom
-0.46198
eV/atom
Energy/atom
-30.77678
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7768
eV/atom
Volume/atom
21.49
ų
c/a Ratio
-

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
Sn · 0.545
Element Family
PostTransition-Noble
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
3.2185
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.323%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2862
smaller = more stable mixing
VEC
5.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.122
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251466
Reference Citation

The crystal structure and related material properties of NdSn6(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3251466, 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_NdSn6(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96434309
_cell_length_b   6.96434323
_cell_length_c   6.97249981
_cell_angle_alpha   120.78986509
_cell_angle_beta   120.78986216
_cell_angle_gamma   88.56854082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSn6(IrRu)2
_chemical_formula_sum   'Nd1 Sn6 Ir2 Ru2'
_cell_volume   236.34043260
_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
  Nd  Nd0  1  0.00285443  0.00285443  0.00570986  1.0
  Sn  Sn1  1  0.46770694  0.46770694  0.59513781  1.0
  Sn  Sn2  1  0.12743087  0.12743087  0.59513781  1.0
  Sn  Sn3  1  0.87462364  0.53246665  0.40708929  1.0
  Sn  Sn4  1  0.53246665  0.87462364  0.40708929  1.0
  Sn  Sn5  1  0.99393878  0.49393878  0.98787757  1.0
  Sn  Sn6  1  0.49393878  0.99393878  0.98787757  1.0
  Ir  Ir7  1  0.39507867  0.39507867  0.15983337  1.0
  Ir  Ir8  1  0.76475470  0.76475470  0.15983337  1.0
  Ru  Ru9  1  0.25224738  0.59495815  0.84720553  1.0
  Ru  Ru10  1  0.59495815  0.25224738  0.84720553  1.0
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