Nd2InRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646420 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nd2InRh2

MP-ID

mp-646420

Elements

Sites

Density

8.7789

g/cm³

Volume

230.43

Å³

Cell a

7.5868

Cell b

7.5868

Cell c

4.0034

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.52	5.3647	2.4	(1,1,0)
23.45	3.7934	1.9	(2,0,0)
26.27	3.3929	2.4	(2,1,0)
27.81	3.2085	4.3	(1,1,1)
32.52	2.7536	31.9	(2,0,1)
33.41	2.6823	9.2	(2,2,0)
34.66	2.5884	100.0	(2,1,1)
37.49	2.3991	39.7	(3,1,0)
42.98	2.1042	5.4	(3,2,0)
44.00	2.0579	3.4	(3,1,1)
45.30	2.0017	16.8	(0,0,2)
47.96	1.8967	2.9	(4,0,0)
48.90	1.8626	3.1	(3,2,1)
49.54	1.8401	6.6	(4,1,0)
51.08	1.7882	5.4	(3,3,0)
54.06	1.6965	3.7	(4,2,0)
54.92	1.6719	13.5	(4,1,1)
56.35	1.6327	7.0	(3,3,1)
57.44	1.6042	3.8	(2,2,2)
60.21	1.5370	19.5	(3,1,2)
64.22	1.4503	3.2	(3,2,2)
67.11	1.3947	9.0	(5,1,1)
68.10	1.3768	2.0	(4,0,2)
69.37	1.3547	4.8	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.66887

eV/atom

Energy/atom

-6.07369

eV/atom

Energy above Hull

0.0203

eV/atom

Uncorrected Energy

-6.0737

eV/atom

Volume/atom

23.04

Å³

c/a Ratio

0.5277

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 · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5106

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.454

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.400

Related Tasks

Related computation task IDs (5)

aaadapdd aaadnbeo aaadrjzs aaaetzin aaafxcrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646420

Reference Citation

The crystal structure and related material properties of Nd2InRh2 were obtained from the Materials Project database (MP-ID: mp-646420, 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_Nd2InRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58675400
_cell_length_b   7.58675400
_cell_length_c   4.00338700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2InRh2
_chemical_formula_sum   'Nd4 In2 Rh4'
_cell_volume   230.43029680
_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  0.67300500  0.17300500  0.50000000  1.0
  Nd  Nd1  1  0.32699500  0.82699500  0.50000000  1.0
  Nd  Nd2  1  0.82699500  0.67300500  0.50000000  1.0
  Nd  Nd3  1  0.17300500  0.32699500  0.50000000  1.0
  In  In4  1  0.50000000  0.50000000  0.00000000  1.0
  In  In5  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh6  1  0.36986200  0.13013800  0.00000000  1.0
  Rh  Rh7  1  0.13013800  0.63013800  0.00000000  1.0
  Rh  Rh8  1  0.86986200  0.36986200  0.00000000  1.0
  Rh  Rh9  1  0.63013800  0.86986200  0.00000000  1.0

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