Nd6Si4IrRh3

High-Entropy Materials HEA

MP-ID: mp-3249786 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd6Si4IrRh3

MP-ID

mp-3249786

Elements

Sites

Density

8.1531

g/cm³

Volume

301.17

Å³

Cell a

5.7833

Cell b

5.7833

Cell c

13.4530

α Angle

90.00

β Angle

90.00

γ Angle

137.98

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
6.57	13.4530	7.7	(0,0,1)
13.16	6.7265	7.4	(0,0,2)
16.42	5.3989	5.7	(1,-1,0)
17.70	5.0105	4.4	(1,-1,1)
22.98	3.8709	7.2	(1,0,0)
25.83	3.4496	6.2	(1,-1,3)
26.50	3.3632	3.0	(0,0,4)
26.57	3.3551	1.6	(1,0,2)
30.51	2.9302	100.0	(1,0,3)
31.34	2.8547	40.2	(1,-1,4)
32.95	2.7181	58.1	(2,-1,0)
33.19	2.6995	30.5	(2,-2,0)
33.64	2.6643	17.2	(2,-1,1)
33.87	2.6467	1.8	(2,-2,1)
35.35	2.5388	28.9	(1,0,4)
35.63	2.5201	10.1	(2,-1,2)
37.34	2.4081	2.2	(1,-1,5)
38.74	2.3245	31.7	(2,-1,3)
38.94	2.3128	26.3	(2,-2,3)
40.22	2.2422	15.2	(0,0,6)
40.85	2.2093	11.4	(1,0,5)
42.77	2.1140	22.8	(2,-1,4)
43.66	2.0733	33.3	(1,1,0)
43.72	2.0707	5.9	(1,-1,6)

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Energy Properties

Formation Energy/atom

-0.93102

eV/atom

Energy/atom

-24.95753

eV/atom

Energy above Hull

0.0013

eV/atom

Uncorrected Energy

-24.9575

eV/atom

Volume/atom

21.51

Å³

c/a Ratio

2.3262

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.4582

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4850

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.526

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249786

Reference Citation

The crystal structure and related material properties of Nd6Si4IrRh3 were obtained from the Materials Project database (MP-ID: mp-3249786, 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_Nd6Si4IrRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78332959
_cell_length_b   5.78332958
_cell_length_c   13.45296587
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.98483958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6Si4IrRh3
_chemical_formula_sum   'Nd6 Si4 Ir1 Rh3'
_cell_volume   301.17048753
_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  0.77083059  0.22916941  0.60421142  1.0
  Nd  Nd1  1  0.51491611  0.48508389  0.25000000  1.0
  Nd  Nd2  1  0.22835902  0.77164098  0.39562694  1.0
  Nd  Nd3  1  0.77083059  0.22916941  0.89578858  1.0
  Nd  Nd4  1  0.48243652  0.51756348  0.75000000  1.0
  Nd  Nd5  1  0.22835902  0.77164098  0.10437306  1.0
  Si  Si6  1  0.05939396  0.94060604  0.58680740  1.0
  Si  Si7  1  0.05939396  0.94060604  0.91319260  1.0
  Si  Si8  1  0.94117020  0.05882980  0.41436652  1.0
  Si  Si9  1  0.94117020  0.05882980  0.08563348  1.0
  Ir  Ir10  1  0.18550339  0.81449661  0.75000000  1.0
  Rh  Rh11  1  0.81538033  0.18461967  0.25000000  1.0
  Rh  Rh12  1  0.50112756  0.49887244  0.99981250  1.0
  Rh  Rh13  1  0.50112756  0.49887244  0.50018750  1.0

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