NdSn6(RuRh)2

High-Entropy Materials HEA

MP-ID: mp-3252410 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NdSn6(RuRh)2

MP-ID

mp-3252410

Elements

Sites

Density

8.9513

g/cm³

Volume

234.57

Å³

Cell a

6.9470

Cell b

6.9470

Cell c

6.9554

α Angle

120.80

β Angle

120.80

γ Angle

88.55

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.68	5.6514	18.9	(1,0,-1)
17.83	4.9739	3.0	(1,1,-1)
18.25	4.8619	21.6	(0,0,1)
18.29	4.8499	5.2	(1,-1,0)
25.62	3.4768	9.4	(1,1,-2)
25.65	3.4724	7.6	(2,0,-1)
25.95	3.4336	5.0	(1,-1,-1)
25.95	3.4336	5.0	(1,-1,1)
29.92	2.9860	44.7	(2,1,-2)
29.92	2.9860	14.9	(2,1,-1)
30.43	2.9371	35.2	(1,0,-2)
30.43	2.9371	11.7	(1,0,1)
30.49	2.9318	62.6	(2,-1,0)
31.66	2.8257	100.0	(2,0,-2)
36.12	2.4869	41.0	(2,2,-2)
36.98	2.4310	12.5	(0,0,2)
37.07	2.4249	33.7	(2,-2,0)
39.99	2.2544	33.7	(2,1,-3)
39.99	2.2544	33.7	(2,1,0)
40.04	2.2520	99.8	(3,0,-2)
40.43	2.2308	62.1	(2,-1,1)
40.75	2.2141	7.8	(2,2,-3)
40.75	2.2141	7.8	(2,2,-1)
40.77	2.2130	25.6	(3,1,-2)

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Energy Properties

Formation Energy/atom

-0.51331

eV/atom

Energy/atom

-25.69664

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6966

eV/atom

Volume/atom

21.32

Å³

c/a Ratio

1.0012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

4.1294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.576%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2991

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252410

Reference Citation

The crystal structure and related material properties of NdSn6(RuRh)2 were obtained from the Materials Project database (MP-ID: mp-3252410, 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_NdSn6(RuRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94699388
_cell_length_b   6.94699440
_cell_length_c   6.95542836
_cell_angle_alpha   120.79718493
_cell_angle_beta   120.79718548
_cell_angle_gamma   88.55344411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSn6(RuRh)2
_chemical_formula_sum   'Nd1 Sn6 Ru2 Rh2'
_cell_volume   234.56597039
_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  0.00199582  0.00199582  0.00399265  1.0
  Sn  Sn1  1  0.46901381  0.46901381  0.59518775  1.0
  Sn  Sn2  1  0.12617495  0.12617495  0.59518775  1.0
  Sn  Sn3  1  0.87499731  0.53140740  0.40640571  1.0
  Sn  Sn4  1  0.53140740  0.87499731  0.40640571  1.0
  Sn  Sn5  1  0.99419436  0.49419436  0.98838873  1.0
  Sn  Sn6  1  0.49419436  0.99419436  0.98838873  1.0
  Ru  Ru7  1  0.25147596  0.59606975  0.84754571  1.0
  Ru  Ru8  1  0.59606975  0.25147596  0.84754571  1.0
  Rh  Rh9  1  0.39762522  0.39762522  0.16047528  1.0
  Rh  Rh10  1  0.76285005  0.76285005  0.16047528  1.0

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