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IrSe2

Alexandria ALEX

Alex-ID: agm002018044 · Space group: P-1 (#2)

Basic Information

Formula
IrSe2
Alex-ID
agm002018044
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.24
ų
Cell a
3.7614
Å
Cell b
6.0081
Å
Cell c
6.9879
Å
α angle
69.86
°
β angle
81.37
°
γ angle
83.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrSe2
Ir
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-33.4635
eV
Raw total energy
-33.4635
eV

Electronic Structure

Indirect band gap
0.5247
eV
Direct band gap
0.7274
eV
DOS at Fermi level
-0.1141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_499_spg2

Decomposition

IrSe2

Computed at

2021-11-13 05:36:40.875829

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018044).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002018044
data_agm002018044
_cell_length_a     3.76136
_cell_length_b     6.00813
_cell_length_c     6.98793
_cell_angle_alpha  69.86437
_cell_angle_beta   81.36963
_cell_angle_gamma  83.35071
_cell_volume       146.23737
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ir1 Ir 0.69510 0.78340 0.49242 1.00000
  Ir2 Ir 0.30490 0.21660 0.50758 1.00000
  Se1 Se 0.81013 0.48257 0.30603 1.00000
  Se2 Se 0.18987 0.51743 0.69397 1.00000
  Se3 Se 0.22561 0.00087 0.27339 1.00000
  Se4 Se 0.77439 0.99913 0.72661 1.00000
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