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IrSe5

Alexandria ALEX

Alex-ID: agm005483918 · Space group: P-62m (#189)

Basic Information

Formula
IrSe5
Alex-ID
agm005483918
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
128.34
ų
Cell a
6.4689
Å
Cell b
6.4689
Å
Cell c
3.5412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrSe5
Ir
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5049
eV/atom
Formation energy
0.3294
eV/atom
Corrected total energy
-24.3373
eV
Raw total energy
-24.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_46_spg189

Decomposition

Ir3Se8 Se

Computed at

2023-03-21 21:34:15.206666

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: agm005483918).

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 agm005483918
data_agm005483918
_cell_length_a     6.46894
_cell_length_b     6.46894
_cell_length_c     3.54124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.33715
_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 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.71666 0.00000 0.00000 1.00000
  Se2 Se 0.28334 0.28334 0.00000 1.00000
  Se3 Se 0.00000 0.71666 0.00000 1.00000
  Se4 Se 0.66667 0.33333 0.50000 1.00000
  Se5 Se 0.33333 0.66667 0.50000 1.00000
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