Basic Information
Formula
IrN
MP-ID
mp-1007660
Elements
2
Sites
4
Density
15.0427
g/cm³
Volume
45.53
ų
Cell a
2.7437
Å
Cell b
2.7437
Å
Cell c
6.0480
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.54 | 3.0240 | 35.6 | (0,0,2) |
| 35.94 | 2.4986 | 100.0 | (1,0,1) |
| 46.83 | 1.9401 | 21.1 | (1,1,0) |
| 56.34 | 1.6329 | 31.1 | (1,1,2) |
| 56.66 | 1.6246 | 27.5 | (1,0,3) |
| 61.31 | 1.5120 | 6.0 | (0,0,4) |
| 68.38 | 1.3719 | 8.7 | (2,0,0) |
| 76.21 | 1.2493 | 10.5 | (2,0,2) |
| 79.74 | 1.2025 | 20.7 | (2,1,1) |
| 80.54 | 1.1926 | 9.2 | (1,1,4) |
| 88.30 | 1.1068 | 8.3 | (1,0,5) |
Energy Properties
Formation Energy/atom
0.35819
eV/atom
Energy/atom
-30.38586
eV/atom
Energy above Hull
0.3582
eV/atom
Uncorrected Energy
-8.0488
eV/atom
Volume/atom
11.38
ų
c/a Ratio
2.2043
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
301.330
GPa
GVRH
153.835
GPa
Young's Modulus E
394.390
GPa
Poisson Ratio ν
0.282
Pugh Ratio K/G
1.959
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.887
Lame λ
198.773
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Ir · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007660
Reference Citation
The crystal structure and related material properties of IrN were obtained from the Materials Project database (MP-ID: mp-1007660, 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_IrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74372600
_cell_length_b 2.74372600
_cell_length_c 6.04798200
_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 'Ir2 N2'
_cell_volume 45.52940423
_cell_formula_units_Z 2
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 0.00000000 0.50000000 1.0
Ir Ir1 1 0.00000000 0.50000000 0.00000000 1.0
N N2 1 0.00000000 0.00000000 0.75000000 1.0
N N3 1 0.00000000 0.00000000 0.25000000 1.0
