YbIn2(SnIr)4

High-Entropy Materials HEA

MP-ID: mp-3252450 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbIn2(SnIr)4

MP-ID

mp-3252450

Elements

Sites

Density

11.6293

g/cm³

Volume

235.09

Å³

Cell a

6.9728

Cell b

6.9728

Cell c

6.9278

α Angle

120.63

β Angle

120.63

γ Angle

89.29

Space Group

Fmm2

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
15.67	5.6557	53.7	(1,0,-1)
17.88	4.9610	53.7	(1,1,-1)
18.10	4.8998	12.7	(1,-1,0)
18.35	4.8356	7.6	(0,0,1)
25.55	3.4861	21.8	(2,0,-1)
25.73	3.4628	29.3	(1,1,-2)
25.89	3.4417	20.7	(1,-1,1)
29.97	2.9811	25.2	(2,1,-2)
30.25	2.9544	39.6	(1,-2,0)
30.25	2.9544	13.2	(2,-1,0)
30.55	2.9261	33.7	(1,0,-2)
30.55	2.9261	11.2	(1,0,1)
31.64	2.8279	40.7	(2,0,-2)
36.21	2.4805	9.4	(2,2,-2)
36.68	2.4499	29.9	(2,-2,0)
37.19	2.4178	34.7	(0,0,2)
39.89	2.2597	98.5	(3,0,-2)
40.13	2.2470	72.3	(2,1,-3)
40.13	2.2470	24.1	(2,1,0)
40.35	2.2355	33.3	(2,-1,-2)
40.35	2.2355	100.0	(2,-1,1)
40.77	2.2131	53.7	(3,1,-2)
40.89	2.2071	58.7	(2,2,-3)
41.09	2.1966	17.1	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.47625

eV/atom

Energy/atom

-35.94068

eV/atom

Energy above Hull

0.0062

eV/atom

Uncorrected Energy

-35.9407

eV/atom

Volume/atom

21.37

Å³

c/a Ratio

0.9936

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

2.5741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3058

smaller = more stable mixing

VEC

6.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.541

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252450

Reference Citation

The crystal structure and related material properties of YbIn2(SnIr)4 were obtained from the Materials Project database (MP-ID: mp-3252450, 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_YbIn2(SnIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97277133
_cell_length_b   6.97277165
_cell_length_c   6.92782987
_cell_angle_alpha   120.63045352
_cell_angle_beta   120.63045514
_cell_angle_gamma   89.28780431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbIn2(SnIr)4
_chemical_formula_sum   'Yb1 In2 Sn4 Ir4'
_cell_volume   235.08577172
_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
  Yb  Yb0  1  0.00156093  0.00156093  1.00000000  1.0
  In  In1  1  0.46028936  0.11816401  0.00000000  1.0
  In  In2  1  0.11816401  0.46028936  0.00000000  1.0
  Sn  Sn3  1  0.87914182  0.87914182  0.33857731  1.0
  Sn  Sn4  1  0.49997881  0.99997881  0.50000000  1.0
  Sn  Sn5  1  0.99997881  0.49997881  0.50000000  1.0
  Sn  Sn6  1  0.54056551  0.54056551  0.66142269  1.0
  Ir  Ir7  1  0.74596542  0.40478426  0.00000000  1.0
  Ir  Ir8  1  0.40478426  0.74596542  0.00000000  1.0
  Ir  Ir9  1  0.60651370  0.60651370  0.36345435  1.0
  Ir  Ir10  1  0.24305835  0.24305835  0.63654565  1.0

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