IrN

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018734 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

IrN

MP-ID

mp-1018734

Elements

Sites

Density

14.8610

g/cm³

Volume

69.13

Å³

Cell a

4.1041

Cell b

4.1041

Cell c

4.1041

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
21.65	4.1041	33.7	(1,0,0)
30.81	2.9021	38.7	(1,1,0)
37.97	2.3695	100.0	(1,1,1)
44.13	2.0521	64.7	(2,0,0)
49.67	1.8354	16.0	(2,1,0)
54.79	1.6755	15.1	(2,1,1)
64.19	1.4510	42.1	(2,2,0)
68.60	1.3680	7.8	(2,2,1)
72.88	1.2978	6.4	(3,1,0)
77.07	1.2374	41.1	(3,1,1)
81.19	1.1848	14.5	(2,2,2)
85.26	1.1383	3.6	(3,2,0)
89.31	1.0969	8.0	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

0.71913

eV/atom

Energy/atom

-30.02492

eV/atom

Energy above Hull

0.7191

eV/atom

Uncorrected Energy

-7.6878

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

304.326

GPa

G_VRH

73.461

GPa

Young's Modulus E

203.971

GPa

Poisson Ratio ν

0.388

Pugh Ratio K/G

4.143

Vickers Hardness Est.

1.682

GPa

Ductility

Brittle

Anisotropy

0.061

Lame λ

255.352

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

Ir · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0610

Homogeneous Poisson ν

0.3880

Debye Temperature

331.1

Sound Velocity

2,512.8

m/s

Homogeneity

0.3880

Related Tasks

Related computation task IDs (5)

aaadoaxk aaadusyl aaadymll aaaetewk aaafsmmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018734

Reference Citation

The crystal structure and related material properties of IrN were obtained from the Materials Project database (MP-ID: mp-1018734, 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_IrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10412200
_cell_length_b   4.10412200
_cell_length_c   4.10412200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN
_chemical_formula_sum   'Ir3 N3'
_cell_volume   69.12908152
_cell_formula_units_Z   3
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
  Ir  Ir0  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir1  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir2  1  0.00000000  0.50000000  0.50000000  1.0
  N  N3  1  0.00000000  0.00000000  0.50000000  1.0
  N  N4  1  0.00000000  0.50000000  0.00000000  1.0
  N  N5  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link