IrN
传统材料 TRAMP-ID: mp-1008986 · Space group: Fm-3m (#225)
Basic Information
Formula
IrN
MP-ID
mp-1008986
Elements
2
Sites
2
Density
16.0235
g/cm³
Volume
21.37
ų
Cell a
3.1149
Å
Cell b
3.1149
Å
Cell c
3.1149
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.29 | 2.5433 | 100.0 | (1,1,1) |
| 40.98 | 2.2026 | 66.0 | (1,1,0) |
| 59.34 | 1.5575 | 44.1 | (2,1,1) |
| 70.96 | 1.3282 | 42.3 | (2,2,1) |
| 74.63 | 1.2717 | 14.9 | (2,2,2) |
| 88.86 | 1.1013 | 7.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
1.28532
eV/atom
Energy/atom
-29.45873
eV/atom
Energy above Hull
1.2853
eV/atom
Uncorrected Energy
-7.1216
eV/atom
Volume/atom
10.69
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2619
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012250
μB/ų
Elastic Properties
KVRH
293.789
GPa
GVRH
-45.175
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-6.503
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
40.953
Lame λ
323.906
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-1008986
Reference Citation
The crystal structure and related material properties of IrN were obtained from the Materials Project database (MP-ID: mp-1008986, 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 3.11492982
_cell_length_b 3.11492982
_cell_length_c 3.11492982
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrN
_chemical_formula_sum 'Ir1 N1'
_cell_volume 21.37124396
_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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
