In3Ir

Traditional Materials TRA

MP-ID: mp-636498 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

In3Ir

MP-ID

mp-636498

Elements

Sites

Density

10.6158

g/cm³

Volume

335.79

Å³

Cell a

5.3412

Cell b

7.5243

Cell c

8.3552

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
19.73	4.5003	21.2	(1,0,1)
20.39	4.3554	33.7	(1,1,0)
21.27	4.1776	25.6	(0,0,2)
23.03	3.8622	41.3	(1,1,1)
25.97	3.4304	23.3	(0,2,1)
29.03	3.0758	7.9	(1,2,0)
29.63	3.0149	4.6	(1,1,2)
30.98	2.8864	21.7	(1,2,1)
32.01	2.7956	52.6	(0,2,2)
33.56	2.6706	14.9	(2,0,0)
35.67	2.5168	12.1	(2,1,0)
36.27	2.4769	66.7	(1,2,2)
36.38	2.4695	16.0	(1,0,3)
37.31	2.4098	86.1	(2,1,1)
38.36	2.3464	92.1	(1,1,3)
39.70	2.2703	100.0	(1,3,0)
40.07	2.2501	31.4	(2,0,2)
40.29	2.2385	77.2	(0,2,3)
41.21	2.1908	24.6	(1,3,1)
41.47	2.1777	3.1	(2,2,0)
41.91	2.1558	70.7	(2,1,2)
42.92	2.1073	20.0	(2,2,1)
43.32	2.0888	33.4	(0,0,4)
45.47	1.9947	11.0	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.27539

eV/atom

Energy/atom

-30.29917

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2992

eV/atom

Volume/atom

20.99

Å³

c/a Ratio

1.5643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

In · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

In · 0.750

Related Tasks

Related computation task IDs (5)

aaadngeh aaadtenr aaaelbjo aaaeufeq aaafygxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636498

Reference Citation

The crystal structure and related material properties of In3Ir were obtained from the Materials Project database (MP-ID: mp-636498, 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_In3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34121561
_cell_length_b   7.52428899
_cell_length_c   8.35523248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Ir
_chemical_formula_sum   'In12 Ir4'
_cell_volume   335.78718325
_cell_formula_units_Z   4
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  0.63482750  0.33087050  0.55431079  1.0
  In  In1  1  0.08183104  0.48942782  0.75000000  1.0
  In  In2  1  0.86517250  0.83087050  0.94568921  1.0
  In  In3  1  0.91816896  0.51057218  0.25000000  1.0
  In  In4  1  0.13482750  0.16912950  0.05431079  1.0
  In  In5  1  0.41816896  0.98942782  0.75000000  1.0
  In  In6  1  0.36517250  0.66912950  0.44568921  1.0
  In  In7  1  0.58183104  0.01057218  0.25000000  1.0
  In  In8  1  0.86517250  0.83087050  0.55431079  1.0
  In  In9  1  0.63482750  0.33087050  0.94568921  1.0
  In  In10  1  0.13482750  0.16912950  0.44568921  1.0
  In  In11  1  0.36517250  0.66912950  0.05431079  1.0
  Ir  Ir12  1  0.43806030  0.37291040  0.25000000  1.0
  Ir  Ir13  1  0.56193970  0.62708960  0.75000000  1.0
  Ir  Ir14  1  0.93806030  0.12708960  0.75000000  1.0
  Ir  Ir15  1  0.06193970  0.87291040  0.25000000  1.0

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