NdSiSnRh3

High-Entropy Materials HEA

MP-ID: mp-3252387 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

NdSiSnRh3

MP-ID

mp-3252387

Elements

Sites

Density

9.1796

g/cm³

Volume

216.99

Å³

Cell a

6.8903

Cell b

6.8868

Cell c

6.8903

α Angle

130.67

β Angle

113.37

γ Angle

87.24

Space Group

Imma

Point Group

mmm

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
17.79	4.9869	8.4	(1,1,-1)
17.80	4.9826	2.5	(1,0,-1)
17.81	4.9789	2.5	(0,1,0)
26.42	3.3736	9.3	(2,0,-1)
26.42	3.3736	9.3	(1,1,-2)
26.44	3.3713	18.3	(0,2,-1)
29.34	3.0439	3.4	(2,1,-1)
29.63	3.0146	23.6	(2,0,0)
29.64	3.0136	49.2	(2,-1,0)
29.65	3.0128	49.3	(1,-2,1)
31.06	2.8791	18.7	(2,1,-2)
31.09	2.8770	18.7	(1,2,-1)
31.11	2.8745	23.0	(1,-1,-1)
34.56	2.5952	15.3	(2,-1,-1)
34.58	2.5942	7.9	(1,-2,0)
34.58	2.5942	7.9	(0,1,1)
36.02	2.4935	73.0	(2,2,-2)
36.05	2.4913	58.6	(2,0,-2)
36.08	2.4895	58.8	(0,2,0)
36.75	2.4458	41.0	(2,-1,1)
39.32	2.2913	100.0	(3,0,-1)
39.34	2.2903	99.8	(0,3,-2)
39.36	2.2890	47.2	(2,-2,0)
39.36	2.2890	47.2	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.92445

eV/atom

Energy/atom

-23.48222

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4822

eV/atom

Volume/atom

18.08

Å³

c/a Ratio

1.0000

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.8546

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4046

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.550

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252387

Reference Citation

The crystal structure and related material properties of NdSiSnRh3 were obtained from the Materials Project database (MP-ID: mp-3252387, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NdSiSnRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89032919
_cell_length_b   6.88681907
_cell_length_c   6.89032822
_cell_angle_alpha   130.67413616
_cell_angle_beta   113.37338760
_cell_angle_gamma   87.23898620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSiSnRh3
_chemical_formula_sum   'Nd2 Si2 Sn2 Rh6'
_cell_volume   216.98516709
_cell_formula_units_Z   2
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  0.77023346  0.01962876  0.24939629  1.0
  Nd  Nd1  1  0.22976654  0.98037124  0.75060371  1.0
  Si  Si2  1  0.10352622  0.35407434  0.25054811  1.0
  Si  Si3  1  0.89647378  0.64592566  0.74945189  1.0
  Sn  Sn4  1  0.56587023  0.31598326  0.75011303  1.0
  Sn  Sn5  1  0.43412977  0.68401674  0.24988697  1.0
  Rh  Rh6  1  0.20772915  0.50000000  0.70772915  1.0
  Rh  Rh7  1  0.79263312  0.00000000  0.79263312  1.0
  Rh  Rh8  1  0.79227085  0.50000000  0.29227085  1.0
  Rh  Rh9  1  0.20736688  1.00000000  0.20736688  1.0
  Rh  Rh10  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh11  1  0.00000000  0.50000000  0.00000000  1.0

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