IrN2

传统材料 TRA

MP-ID: mp-1018733 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

IrN2

MP-ID

mp-1018733

Elements

Sites

Density

11.7633

g/cm³

Volume

62.18

Å³

Cell a

3.0949

Cell b

3.0949

Cell c

7.4955

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 17)

2θ	d (Å)	I	hkl
23.74	3.7478	52.5	(0,0,0,2)
33.43	2.6803	9.8	(1,0,-1,0)
35.57	2.5238	100.0	(1,0,-1,1)
41.42	2.1801	28.2	(1,0,-1,2)
48.59	1.8739	8.2	(0,0,0,4)
49.90	1.8276	38.8	(1,0,-1,3)
59.76	1.5475	18.7	(2,-1,-1,0)
60.26	1.5358	9.1	(1,0,-1,4)
65.23	1.4303	21.0	(2,-1,-1,2)
70.24	1.3401	1.5	(2,0,-2,0)
71.52	1.3192	13.4	(2,0,-2,1)
72.20	1.3084	13.1	(1,0,-1,5)
75.31	1.2619	4.7	(2,0,-2,2)
76.21	1.2493	3.0	(0,0,0,6)
80.50	1.1932	11.9	(2,-1,-1,4)
81.50	1.1810	9.5	(2,0,-2,3)
85.82	1.1323	1.9	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.74934

eV/atom

Energy/atom

-22.78961

eV/atom

Energy above Hull

0.7493

eV/atom

Uncorrected Energy

-7.5138

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

2.4219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

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)

aaaddexk aaadoasb aaadwdvh aaaetfod aaafcuhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018733

Reference Citation

The crystal structure and related material properties of IrN2 were obtained from the Materials Project database (MP-ID: mp-1018733, 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   3.09489998
_cell_length_b   3.09489998
_cell_length_c   7.49554000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999959
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrN2
_chemical_formula_sum   'Ir2 N4'
_cell_volume   62.17657514
_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  0.25000000  1.0
  Ir  Ir1  1  0.33333300  0.66666700  0.75000000  1.0
  N  N2  1  0.00000000  0.00000000  0.41639100  1.0
  N  N3  1  0.00000000  0.00000000  0.58360900  1.0
  N  N4  1  0.00000000  0.00000000  0.91639100  1.0
  N  N5  1  0.00000000  0.00000000  0.08360900  1.0

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