NdIn2(SnIr)4

High-Entropy Materials HEA

MP-ID: mp-3249714 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NdIn2(SnIr)4

MP-ID

mp-3249714

Elements

Sites

Density

11.2767

g/cm³

Volume

238.20

Å³

Cell a

6.9815

Cell b

6.9815

Cell c

6.9504

α Angle

120.22

β Angle

120.22

γ Angle

89.87

Space Group

Fmm2

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
15.60	5.6810	47.4	(1,0,-1)
17.95	4.9422	40.1	(1,1,-1)
17.99	4.9312	6.3	(1,-1,0)
18.15	4.8869	3.4	(0,0,1)
25.52	3.4908	18.4	(2,0,-1)
25.64	3.4750	23.7	(1,1,-2)
25.66	3.4711	23.9	(1,-1,1)
30.02	2.9766	18.3	(2,1,-2)
30.07	2.9718	38.5	(2,-1,-1)
30.27	2.9523	32.7	(1,0,-2)
31.50	2.8405	21.8	(2,0,-2)
36.36	2.4711	5.2	(2,2,-2)
36.44	2.4656	24.7	(2,-2,0)
36.78	2.4435	29.0	(0,0,2)
39.82	2.2639	69.1	(3,0,-2)
39.98	2.2553	66.5	(2,1,-3)
40.02	2.2532	100.0	(2,-1,-2)
40.85	2.2092	46.1	(3,1,-2)
40.90	2.2063	12.6	(3,-1,-1)
40.92	2.2052	49.5	(2,2,-3)
41.00	2.2013	26.9	(2,-2,1)
41.21	2.1904	14.8	(1,1,-3)
41.23	2.1894	17.6	(1,-1,2)
45.03	2.0131	15.8	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.52275

eV/atom

Energy/atom

-35.34069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3407

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

0.9955

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

Sn · 0.364

Element Family

PostTransition-Noble

Solute Fraction

0.636

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

2.6207

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2959

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.515

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249714

Reference Citation

The crystal structure and related material properties of NdIn2(SnIr)4 were obtained from the Materials Project database (MP-ID: mp-3249714, 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_NdIn2(SnIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98152730
_cell_length_b   6.98152708
_cell_length_c   6.95034630
_cell_angle_alpha   120.22295256
_cell_angle_beta   120.22295507
_cell_angle_gamma   89.87188523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdIn2(SnIr)4
_chemical_formula_sum   'Nd1 In2 Sn4 Ir4'
_cell_volume   238.19615618
_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  0.99817298  0.99817298  0.00000000  1.0
  In  In1  1  0.87556745  0.53705725  1.00000000  1.0
  In  In2  1  0.53705725  0.87556745  1.00000000  1.0
  Sn  Sn3  1  0.46371532  0.46371532  0.33720801  1.0
  Sn  Sn4  1  0.49974534  0.99974434  0.50000100  1.0
  Sn  Sn5  1  0.99974434  0.49974534  0.50000100  1.0
  Sn  Sn6  1  0.12650831  0.12650831  0.66279399  1.0
  Ir  Ir7  1  0.60171038  0.24841616  0.00000000  1.0
  Ir  Ir8  1  0.24841616  0.60171038  1.00000000  1.0
  Ir  Ir9  1  0.76154120  0.76154120  0.37371892  1.0
  Ir  Ir10  1  0.38782328  0.38782328  0.62628208  1.0

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