In4Sn(BIr3)2

High-Entropy Materials HEA

MP-ID: mp-3295991 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

In4Sn(BIr3)2

MP-ID

mp-3295991

Elements

Sites

Density

13.4624

g/cm³

Volume

216.22

Å³

Cell a

6.6078

Cell b

6.6928

Cell c

5.6218

α Angle

90.00

β Angle

90.00

γ Angle

119.58

Space Group

Amm2

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
15.22	5.8204	10.6	(0,1,0)
15.42	5.7465	16.3	(1,-1,0)
15.76	5.6218	1.5	(0,0,1)
26.64	3.3460	23.0	(1,-2,0)
26.64	3.3460	23.0	(1,1,0)
26.99	3.3039	25.8	(2,-1,0)
30.72	2.9102	2.9	(0,2,0)
31.10	2.8753	38.2	(1,-2,1)
31.13	2.8733	7.3	(2,-2,0)
31.41	2.8484	20.1	(2,-1,1)
31.84	2.8109	11.7	(0,0,2)
34.71	2.5845	8.0	(0,2,1)
35.07	2.5585	15.2	(2,-2,1)
35.46	2.5312	20.9	(0,1,2)
35.55	2.5250	36.7	(1,-1,2)
41.11	2.1959	50.1	(1,-3,0)
41.34	2.1838	22.0	(2,-3,0)
41.34	2.1838	22.0	(2,1,0)
41.74	2.1642	41.7	(3,-2,0)
41.98	2.1522	100.0	(1,-2,2)
42.21	2.1409	52.6	(2,-1,2)
44.28	2.0454	1.9	(1,-3,1)
44.51	2.0356	1.7	(2,-3,1)
44.83	2.0218	8.6	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.30386

eV/atom

Energy/atom

-34.45074

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4507

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

0.8508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.462

Element Family

5d-TM

Solute Fraction

0.538

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

5.3741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1815

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.349

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295991

Reference Citation

The crystal structure and related material properties of In4Sn(BIr3)2 were obtained from the Materials Project database (MP-ID: mp-3295991, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_In4Sn(BIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60780411
_cell_length_b   6.69276590
_cell_length_c   5.62179444
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.58095280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4Sn(BIr3)2
_chemical_formula_sum   'In4 Sn1 B2 Ir6'
_cell_volume   216.21548496
_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
  In  In0  1  0.66568966  0.33792497  0.50000000  1.0
  In  In1  1  0.99729462  0.59161958  0.00000000  1.0
  In  In2  1  0.40567504  0.40838042  0.00000000  1.0
  In  In3  1  0.32776369  0.66207503  0.50000000  1.0
  Sn  Sn4  1  0.59739225  1.00000000  0.00000000  1.0
  B  B5  1  0.00158988  1.00000000  0.50000000  1.0
  B  B6  1  0.00470242  0.00000000  0.00000000  1.0
  Ir  Ir7  1  0.99576725  0.24825755  0.74377926  1.0
  Ir  Ir8  1  0.99576725  0.24825755  0.25622074  1.0
  Ir  Ir9  1  0.74750969  0.75174245  0.25622074  1.0
  Ir  Ir10  1  0.25667028  1.00000000  0.74533761  1.0
  Ir  Ir11  1  0.25667028  1.00000000  0.25466239  1.0
  Ir  Ir12  1  0.74750969  0.75174245  0.74377926  1.0

Get direct link