Nd4Si4SnRh9

High-Entropy Materials HEA

MP-ID: mp-3296378 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd4Si4SnRh9

MP-ID

mp-3296378

Elements

Sites

Density

9.1539

g/cm³

Volume

314.58

Å³

Cell a

11.9837

Cell b

11.9837

Cell c

11.9837

α Angle

27.08

β Angle

27.08

γ Angle

27.08

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
7.66	11.5375	7.3	(1,1,1)
18.97	4.6784	1.2	(1,0,1)
23.13	3.8458	9.1	(3,3,3)
27.60	3.2314	3.7	(3,2,3)
27.60	3.2314	1.9	(3,3,2)
31.00	2.8844	3.5	(4,4,4)
31.74	2.8192	100.0	(4,3,3)
31.90	2.8055	16.2	(1,-1,0)
31.90	2.8055	32.5	(1,0,-1)
32.85	2.7261	4.5	(2,0,1)
32.85	2.7261	8.9	(2,1,0)
33.94	2.6412	71.8	(4,3,4)
33.94	2.6412	35.9	(4,4,3)
35.58	2.5230	8.6	(3,1,2)
35.58	2.5230	8.6	(3,2,1)
37.09	2.4237	52.4	(1,-1,1)
37.09	2.4237	52.4	(1,-1,-1)
37.09	2.4237	52.4	(1,1,-1)
37.37	2.4061	22.1	(0,2,0)
37.37	2.4061	44.2	(2,0,0)
38.48	2.3392	6.0	(2,0,2)
38.48	2.3392	3.0	(2,2,0)
39.03	2.3075	3.1	(5,5,5)
39.30	2.2926	8.0	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.01163

eV/atom

Energy/atom

-22.94159

eV/atom

Energy above Hull

0.0019

eV/atom

Uncorrected Energy

-22.9416

eV/atom

Volume/atom

17.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

0.6396

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4474

smaller = more stable mixing

VEC

6.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296378

Reference Citation

The crystal structure and related material properties of Nd4Si4SnRh9 were obtained from the Materials Project database (MP-ID: mp-3296378, 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_Nd4Si4SnRh9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.98369802
_cell_length_b   11.98369799
_cell_length_c   11.98369859
_cell_angle_alpha   27.07869198
_cell_angle_beta   27.07868925
_cell_angle_gamma   27.07869847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4Si4SnRh9
_chemical_formula_sum   'Nd4 Si4 Sn1 Rh9'
_cell_volume   314.58351913
_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  0.94913869  0.94913869  0.94913869  1.0
  Nd  Nd1  1  0.85260992  0.85260992  0.85260992  1.0
  Nd  Nd2  1  0.14739008  0.14739008  0.14739008  1.0
  Nd  Nd3  1  0.05086131  0.05086131  0.05086131  1.0
  Si  Si4  1  0.28043875  0.28043875  0.28043875  1.0
  Si  Si5  1  0.38632995  0.38632995  0.38632995  1.0
  Si  Si6  1  0.71956125  0.71956125  0.71956125  1.0
  Si  Si7  1  0.61367005  0.61367005  0.61367005  1.0
  Sn  Sn8  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh9  1  0.60480505  0.60480505  0.09997954  1.0
  Rh  Rh10  1  0.90002046  0.39519495  0.39519495  1.0
  Rh  Rh11  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh12  1  0.39519495  0.90002046  0.39519495  1.0
  Rh  Rh13  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh14  1  0.09997954  0.60480505  0.60480505  1.0
  Rh  Rh15  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh16  1  0.39519495  0.39519495  0.90002046  1.0
  Rh  Rh17  1  0.60480505  0.09997954  0.60480505  1.0

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