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IrN

Traditional Materials TRA

MP-ID: mp-1184774 · Space group: P6_3mc (#186)

Basic Information

Formula
IrN
MP-ID
mp-1184774
Elements
2
Sites
4
Density
14.6625
g/cm³
Volume
46.71
ų
Cell a
2.8669
Å
Cell b
2.8669
Å
Cell c
6.5623
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
27.18 3.2811 80.7 (0,0,0,2)
36.18 2.4828 24.4 (1,0,-1,0)
36.18 2.4828 12.2 (1,-1,0,0)
38.78 2.3222 100.0 (1,0,-1,1)
38.78 2.3222 50.0 (1,-1,0,1)
45.83 1.9799 20.4 (1,0,-1,2)
45.83 1.9799 10.2 (1,-1,0,2)
56.03 1.6413 41.0 (1,0,-1,3)
56.03 1.6413 20.5 (1,-1,0,3)
56.06 1.6406 12.1 (0,0,0,4)
65.07 1.4335 8.7 (1,1,-2,0)
65.07 1.4335 17.4 (2,-1,-1,0)
68.56 1.3688 6.6 (1,0,-1,4)
68.56 1.3688 3.3 (1,-1,0,4)
71.87 1.3136 11.1 (1,1,-2,2)
71.87 1.3136 22.1 (2,-1,-1,2)
76.78 1.2414 2.7 (2,0,-2,0)
76.78 1.2414 1.4 (2,-2,0,0)
78.40 1.2198 13.5 (2,0,-2,1)
78.40 1.2198 6.7 (2,-2,0,1)
83.21 1.1611 3.8 (2,0,-2,2)
83.21 1.1611 1.9 (2,-2,0,2)
83.27 1.1603 16.9 (1,0,-1,5)
89.64 1.0937 3.8 (0,0,0,6)
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Energy Properties

Formation Energy/atom
0.58426
eV/atom
Energy/atom
-30.15979
eV/atom
Energy above Hull
0.5843
eV/atom
Uncorrected Energy
-7.8227
eV/atom
Volume/atom
11.68
ų
c/a Ratio
2.2890

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

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
A
Score
0.424
Family
Binary Alloy
Matrix Element
Ir · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184774
Reference Citation

The crystal structure and related material properties of IrN were obtained from the Materials Project database (MP-ID: mp-1184774, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_IrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86690700
_cell_length_b   2.86690700
_cell_length_c   6.56225100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN
_chemical_formula_sum   'Ir2 N2'
_cell_volume   46.71009815
_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  0.66666700  0.33333300  0.52774800  1.0
  Ir  Ir1  1  0.33333300  0.66666700  0.02774800  1.0
  N  N2  1  0.66666700  0.33333300  0.84725300  1.0
  N  N3  1  0.33333300  0.66666700  0.34725300  1.0
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