Nd2Si2Ir3Rh

High-Entropy Materials HEA

MP-ID: mp-3247220 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Si2Ir3Rh

MP-ID

mp-3247220

Elements

Sites

Density

11.4573

g/cm³

Volume

148.44

Å³

Cell a

8.9663

Cell b

8.9663

Cell c

4.1186

α Angle

90.00

β Angle

90.00

γ Angle

153.36

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
10.14	8.7251	3.6	(1,-1,0)
20.36	4.3626	7.0	(2,-2,0)
22.11	4.0198	6.7	(1,0,0)
23.89	3.7245	1.4	(1,-1,1)
26.46	3.3680	13.3	(2,-1,0)
29.83	2.9948	1.8	(2,-2,1)
30.74	2.9084	11.7	(3,-3,0)
33.62	2.6659	7.0	(3,-2,0)
33.62	2.6659	7.0	(2,-3,0)
34.40	2.6072	100.0	(2,-1,1)
37.87	2.3757	18.8	(3,-3,1)
43.83	2.0654	19.3	(1,1,0)
43.97	2.0593	19.1	(0,0,2)
47.15	1.9276	11.6	(4,-4,1)
48.01	1.8950	11.0	(4,-3,1)
48.91	1.8622	1.4	(2,-2,2)
49.75	1.8328	1.6	(1,0,2)
52.05	1.7569	4.4	(2,-1,2)
52.11	1.7552	3.6	(5,-4,0)
52.11	1.7552	3.6	(4,-5,0)
52.44	1.7450	1.2	(5,-5,0)
54.49	1.6840	2.4	(4,-2,0)
54.49	1.6840	2.4	(2,-4,0)
54.61	1.6807	4.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-1.08968

eV/atom

Energy/atom

-33.28941

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2894

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

0.4593

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

Ir · 0.375

Element Family

5d-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

0.6703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4419

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247220

Reference Citation

The crystal structure and related material properties of Nd2Si2Ir3Rh were obtained from the Materials Project database (MP-ID: mp-3247220, 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_Nd2Si2Ir3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96626506
_cell_length_b   8.96626440
_cell_length_c   4.11855662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.36395292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Si2Ir3Rh
_chemical_formula_sum   'Nd2 Si2 Ir3 Rh1'
_cell_volume   148.44233203
_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  0.10017548  0.89982452  0.75000000  1.0
  Nd  Nd1  1  0.90025064  0.09974936  0.25000000  1.0
  Si  Si2  1  0.32162808  0.67837192  0.75000000  1.0
  Si  Si3  1  0.67812337  0.32187663  0.25000000  1.0
  Ir  Ir4  1  0.54244287  0.45755713  0.25000000  1.0
  Ir  Ir5  1  0.45723709  0.54276291  0.75000000  1.0
  Ir  Ir6  1  0.24981871  0.75018129  0.25000000  1.0
  Rh  Rh7  1  0.75032475  0.24967525  0.75000000  1.0

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