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IrCl5

Alexandria ALEX

Alex-ID: agm010161635 · Space group: P1 (#1)

Basic Information

Formula
IrCl5
Alex-ID
agm010161635
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
396.70
ų
Cell a
8.8868
Å
Cell b
6.8890
Å
Cell c
7.9539
Å
α angle
56.88
°
β angle
77.29
°
γ angle
86.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrCl5
Ir
2.00 · 16.7%
Cl
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.7747
eV/atom
Corrected total energy
-39.5563
eV
Raw total energy
-39.5563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.7037
Total magnetisation
2.0253
μB

Additional Information

Prototype ID

AB5_106_spg2

Decomposition

IrCl4 IrCl6

Computed at

2024-03-04 07:04:19.135894

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: agm010161635).

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 agm010161635
data_agm010161635
_cell_length_a     8.88679
_cell_length_b     6.88904
_cell_length_c     7.95393
_cell_angle_alpha  56.88115
_cell_angle_beta   77.29460
_cell_angle_gamma  86.67729
_cell_volume       396.69956
_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 0.98004 0.04514 0.96588 1.00000
  Ir2 Ir 0.63917 0.95329 0.94998 1.00000
  Cl1 Cl 0.03416 0.20896 0.12969 1.00000
  Cl2 Cl 0.13690 0.75489 0.10580 1.00000
  Cl3 Cl 0.54181 0.11966 0.65877 1.00000
  Cl4 Cl 0.52659 0.59736 0.07092 1.00000
  Cl5 Cl 0.75162 0.80980 0.23709 1.00000
  Cl6 Cl 0.16541 0.28005 0.67937 1.00000
  Cl7 Cl 0.42318 0.05612 0.09419 1.00000
  Cl8 Cl 0.63074 0.98706 0.47630 1.00000
  Cl9 Cl 0.78522 0.30856 0.82758 1.00000
  Cl10 Cl 0.88517 0.87911 0.80445 1.00000
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