In2Ir3S2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201693 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

In2Ir3S2

MP-ID

mp-3201693

Elements

Sites

Density

11.3913

g/cm³

Volume

126.88

Å³

Cell a

5.6105

Cell b

5.6105

Cell c

5.6105

α Angle

60.71

β Angle

60.71

γ Angle

60.71

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.20	4.6217	11.3	(0,1,0)
19.20	4.6217	22.7	(1,0,0)
19.48	4.5561	100.0	(1,1,1)
31.55	2.8354	4.4	(1,0,-1)
31.91	2.8049	1.7	(2,1,1)
37.20	2.4168	24.7	(1,-1,1)
37.20	2.4168	49.5	(1,1,-1)
37.36	2.4073	3.8	(1,2,0)
37.36	2.4073	19.1	(2,1,0)
37.66	2.3886	3.6	(2,2,1)
38.98	2.3109	71.0	(2,0,0)
38.98	2.3109	35.5	(0,0,2)
39.56	2.2781	38.3	(2,2,2)
45.49	1.9941	29.3	(2,2,0)
45.49	1.9941	58.6	(2,0,2)
49.56	1.8393	1.0	(1,-2,0)
49.56	1.8393	4.0	(2,0,-1)
49.56	1.8393	1.0	(1,0,-2)
49.92	1.8268	24.8	(3,1,1)
49.92	1.8268	12.4	(1,1,3)
50.29	1.8145	2.0	(2,3,2)
50.29	1.8145	3.9	(3,2,2)
60.05	1.5406	3.8	(2,2,-1)
60.59	1.5283	4.6	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.40244

eV/atom

Energy/atom

-31.58863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5886

eV/atom

Volume/atom

18.13

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

Ir · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

13.4032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.865%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3025

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.429

Related Tasks

Related computation task IDs (1)

aaahaegb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201693

Reference Citation

The crystal structure and related material properties of In2Ir3S2 were obtained from the Materials Project database (MP-ID: mp-3201693, 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_In2Ir3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61046546
_cell_length_b   5.61046595
_cell_length_c   5.61046438
_cell_angle_alpha   60.71182513
_cell_angle_beta   60.71182088
_cell_angle_gamma   60.71182249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Ir3S2
_chemical_formula_sum   'In2 Ir3 S2'
_cell_volume   126.88287237
_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  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir2  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.00000000  1.0
  S  S5  1  0.71401026  0.71401026  0.71401026  1.0
  S  S6  1  0.28598974  0.28598974  0.28598974  1.0

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