NdInSiRh3

High-Entropy Materials HEA

MP-ID: mp-3246465 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

NdInSiRh3

MP-ID

mp-3246465

Elements

Sites

Density

9.1200

g/cm³

Volume

216.99

Å³

Cell a

6.8901

Cell b

6.8885

Cell c

6.8901

α Angle

130.90

β Angle

112.90

γ Angle

87.50

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
17.82	4.9767	8.9	(1,1,-1)
17.87	4.9633	2.2	(1,0,-1)
17.88	4.9616	2.1	(0,1,0)
26.46	3.3691	17.1	(2,0,-1)
26.46	3.3680	16.9	(0,2,-1)
29.36	3.0417	4.0	(1,2,-2)
29.54	3.0243	23.0	(0,2,-2)
29.57	3.0213	53.5	(2,-1,0)
29.57	3.0209	54.2	(1,-2,1)
31.15	2.8710	17.8	(2,1,-2)
31.16	2.8701	17.9	(1,2,-1)
31.25	2.8624	22.8	(1,-1,-1)
34.67	2.5875	16.1	(2,-1,-1)
34.67	2.5871	16.8	(1,-2,0)
36.10	2.4883	79.3	(2,2,-2)
36.20	2.4817	61.0	(2,0,-2)
36.21	2.4808	61.0	(0,2,0)
36.53	2.4600	45.9	(1,-2,2)
39.30	2.2925	50.2	(3,0,-1)
39.30	2.2925	50.2	(1,2,-3)
39.31	2.2920	100.0	(0,3,-2)
39.38	2.2881	93.2	(2,-2,0)
43.00	2.1034	4.9	(3,-1,0)
43.01	2.1032	4.6	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.89316

eV/atom

Energy/atom

-23.08967

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0897

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

0.9960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4111

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246465

Reference Citation

The crystal structure and related material properties of NdInSiRh3 were obtained from the Materials Project database (MP-ID: mp-3246465, 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_NdInSiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89007144
_cell_length_b   6.88844726
_cell_length_c   6.89007142
_cell_angle_alpha   130.90052282
_cell_angle_beta   112.89648291
_cell_angle_gamma   87.49703843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInSiRh3
_chemical_formula_sum   'Nd2 In2 Si2 Rh6'
_cell_volume   216.98540353
_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  0.77046438  0.01984893  0.24938455  1.0
  Nd  Nd1  1  0.22953562  0.98015107  0.75061545  1.0
  In  In2  1  0.56261793  0.31239295  0.74977503  1.0
  In  In3  1  0.43738207  0.68760705  0.25022497  1.0
  Si  Si4  1  0.10587992  0.35610003  0.25022011  1.0
  Si  Si5  1  0.89412008  0.64389997  0.74977989  1.0
  Rh  Rh6  1  0.20435484  0.50000000  0.70435484  1.0
  Rh  Rh7  1  0.79619774  0.00000000  0.79619774  1.0
  Rh  Rh8  1  0.79564516  0.50000000  0.29564516  1.0
  Rh  Rh9  1  0.20380226  1.00000000  0.20380226  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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