IrSe
Traditional Materials TRAMP-ID: mp-1184749 · Space group: P6_3mc (#186)
Basic Information
Formula
IrSe
MP-ID
mp-1184749
Elements
2
Sites
4
Density
10.4812
g/cm³
Volume
85.93
ų
Cell a
3.8039
Å
Cell b
3.8039
Å
Cell c
6.8568
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
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.99 | 3.4284 | 49.8 | (0,0,0,2) |
| 27.07 | 3.2943 | 68.7 | (1,0,-1,0) |
| 30.10 | 2.9694 | 100.0 | (1,0,-1,1) |
| 37.88 | 2.3754 | 28.0 | (1,0,-1,2) |
| 47.82 | 1.9020 | 58.5 | (2,-1,-1,0) |
| 48.48 | 1.8779 | 53.8 | (1,0,-1,3) |
| 48.48 | 1.8779 | 26.9 | (1,-1,0,3) |
| 53.45 | 1.7142 | 3.0 | (0,0,0,4) |
| 55.23 | 1.6632 | 38.1 | (2,-1,-1,2) |
| 55.81 | 1.6472 | 9.3 | (2,0,-2,0) |
| 57.55 | 1.6016 | 11.1 | (2,0,-2,1) |
| 57.55 | 1.6016 | 5.5 | (2,-2,0,1) |
| 60.92 | 1.5207 | 3.0 | (1,0,-1,4) |
| 62.56 | 1.4847 | 4.4 | (2,0,-2,2) |
| 62.56 | 1.4847 | 2.2 | (2,-2,0,2) |
| 70.47 | 1.3363 | 26.5 | (2,0,-2,3) |
| 74.52 | 1.2734 | 6.7 | (2,-1,-1,4) |
| 75.02 | 1.2660 | 10.7 | (1,0,-1,5) |
| 75.02 | 1.2660 | 5.4 | (1,-1,0,5) |
| 76.51 | 1.2451 | 2.5 | (2,1,-3,0) |
| 76.51 | 1.2451 | 4.9 | (3,-1,-2,0) |
| 77.99 | 1.2251 | 4.6 | (2,1,-3,1) |
| 77.99 | 1.2251 | 9.2 | (3,-1,-2,1) |
| 80.94 | 1.1877 | 1.4 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.20824
eV/atom
Energy/atom
-33.12721
eV/atom
Energy above Hull
0.5262
eV/atom
Uncorrected Energy
-5.8974
eV/atom
Volume/atom
21.48
ų
c/a Ratio
1.8026
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0053
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Ir · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184749
Reference Citation
The crystal structure and related material properties of IrSe were obtained from the Materials Project database (MP-ID: mp-1184749, 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_IrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80394165
_cell_length_b 3.80394165
_cell_length_c 6.85680500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999388
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrSe
_chemical_formula_sum 'Ir2 Se2'
_cell_volume 85.92512050
_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 0.50850400 1.0
Ir Ir1 1 0.33333300 0.66666700 0.00850400 1.0
Se Se2 1 0.66666700 0.33333300 0.86649800 1.0
Se Se3 1 0.33333300 0.66666700 0.36649800 1.0
