IrN2

Traditional Materials TRA

MP-ID: mp-1009049 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

IrN2

MP-ID

mp-1009049

Elements

Sites

Density

11.7157

g/cm³

Volume

31.21

Å³

Cell a

3.0933

Cell b

3.0933

Cell c

3.7670

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
23.62	3.7670	77.5	(0,0,0,1)
33.45	2.6788	100.0	(1,0,-1,0)
41.36	2.1831	91.9	(1,0,-1,1)
41.36	2.1831	46.0	(1,-1,0,1)
48.32	1.8835	12.1	(0,0,0,2)
59.80	1.5466	9.0	(1,1,-2,0)
59.80	1.5466	18.1	(2,-1,-1,0)
60.05	1.5408	46.1	(1,0,-1,2)
65.21	1.4307	10.2	(1,1,-2,1)
65.21	1.4307	20.4	(2,-1,-1,1)
70.28	1.3394	8.3	(2,0,-2,0)
70.28	1.3394	4.2	(2,-2,0,0)
75.30	1.2620	15.8	(2,0,-2,1)
75.30	1.2620	7.9	(2,-2,0,1)
75.75	1.2557	4.5	(0,0,0,3)
80.33	1.1953	5.8	(1,1,-2,2)
80.33	1.1953	11.6	(2,-1,-1,2)
85.38	1.1370	15.3	(1,0,-1,3)
89.86	1.0916	10.6	(2,0,-2,2)
89.86	1.0916	5.3	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

0.78896

eV/atom

Energy/atom

-22.75000

eV/atom

Energy above Hull

0.7890

eV/atom

Uncorrected Energy

-7.4742

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

1.2178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3735

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaacimft aaaddpak aaadrixb aaaeskgk aaafwusn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009049

Reference Citation

The crystal structure and related material properties of IrN2 were obtained from the Materials Project database (MP-ID: mp-1009049, 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_IrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09324547
_cell_length_b   3.09324547
_cell_length_c   3.76701400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN2
_chemical_formula_sum   'Ir1 N2'
_cell_volume   31.21452180
_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
  Ir  Ir0  1  0.66666700  0.33333300  0.50000000  1.0
  N  N1  1  0.00000000  0.00000000  0.83264900  1.0
  N  N2  1  0.00000000  0.00000000  0.16735100  1.0

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