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Ir5Se

Alexandria ALEX

Alex-ID: agm005483922 · Space group: Cm (#8)

Basic Information

Formula
Ir5Se
Alex-ID
agm005483922
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.09
ų
Cell a
5.1941
Å
Cell b
5.1941
Å
Cell c
7.2827
Å
α angle
66.51
°
β angle
66.51
°
γ angle
30.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir5Se
Ir
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
0.3044
eV/atom
Corrected total energy
-45.9692
eV
Raw total energy
-45.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_38_spg12

Decomposition

IrSe2 Ir

Computed at

2023-03-21 22:09:21.464612

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: agm005483922).

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 agm005483922
data_agm005483922
_cell_length_a     5.19407
_cell_length_b     5.19407
_cell_length_c     7.28268
_cell_angle_alpha  66.51315
_cell_angle_beta   66.51315
_cell_angle_gamma  30.98382
_cell_volume       92.08959
_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 0.96232 0.96232 0.98419 1.00000
  Ir2 Ir 0.66695 0.66695 0.65812 1.00000
  Ir3 Ir 0.37142 0.37142 0.33973 1.00000
  Ir4 Ir 0.37925 0.37925 0.71503 1.00000
  Ir5 Ir 0.08760 0.08760 0.39467 1.00000
  Se1 Se 0.69914 0.69914 0.07492 1.00000
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