Nd2Si2NiRh3

High-Entropy Materials HEA

MP-ID: mp-3251793 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Si2NiRh3

MP-ID

mp-3251793

Elements

Sites

Density

8.2678

g/cm³

Volume

143.01

Å³

Cell a

8.8969

Cell b

8.8970

Cell c

4.0556

α Angle

90.00

β Angle

90.00

γ Angle

153.55

Space Group

Amm2

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
20.51	4.3305	2.5	(2,-2,0)
24.23	3.6729	14.3	(1,-1,1)
26.79	3.3275	6.2	(1,-2,0)
26.79	3.3274	6.2	(2,-1,0)
30.19	2.9602	3.6	(2,-2,1)
30.98	2.8870	31.0	(3,-3,0)
31.56	2.8346	1.6	(0,1,1)
31.56	2.8346	1.6	(1,0,1)
33.98	2.6385	20.9	(2,-3,0)
33.98	2.6385	20.9	(3,-2,0)
34.88	2.5725	100.0	(1,-2,1)
34.88	2.5724	100.0	(2,-1,1)
38.27	2.3519	26.7	(3,-3,1)
40.80	2.2117	1.0	(2,-3,1)
40.80	2.2116	1.0	(3,-2,1)
41.72	2.1652	2.0	(4,-4,0)
44.51	2.0358	37.0	(1,1,0)
44.69	2.0278	36.5	(0,0,2)
47.61	1.9101	23.4	(4,-4,1)
48.55	1.8751	2.8	(3,-4,1)
48.55	1.8750	2.8	(4,-3,1)
51.31	1.7806	2.0	(0,2,1)
51.31	1.7805	2.0	(2,0,1)
52.60	1.7401	6.6	(4,-5,0)

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Energy Properties

Formation Energy/atom

-0.98933

eV/atom

Energy/atom

-21.08607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0861

eV/atom

Volume/atom

17.88

Å³

c/a Ratio

0.4559

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 · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.5414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4432

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251793

Reference Citation

The crystal structure and related material properties of Nd2Si2NiRh3 were obtained from the Materials Project database (MP-ID: mp-3251793, 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_Nd2Si2NiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89689467
_cell_length_b   8.89698673
_cell_length_c   4.05562854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.54533986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Si2NiRh3
_chemical_formula_sum   'Nd2 Si2 Ni1 Rh3'
_cell_volume   143.01349508
_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  0.09859043  0.90140743  0.75000000  1.0
  Nd  Nd1  1  0.90175034  0.09823945  0.25000000  1.0
  Si  Si2  1  0.32209981  0.67789320  0.75000000  1.0
  Si  Si3  1  0.67571121  0.32428824  0.25000000  1.0
  Ni  Ni4  1  0.54393601  0.45605016  0.25000000  1.0
  Rh  Rh5  1  0.45985925  0.54018303  0.75000000  1.0
  Rh  Rh6  1  0.24846599  0.75153097  0.25000000  1.0
  Rh  Rh7  1  0.74958695  0.25040752  0.75000000  1.0

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