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Ir2Cl

Alexandria ALEX

Alex-ID: agm005441685 · Space group: Cmcm (#63)

Basic Information

Formula
Ir2Cl
Alex-ID
agm005441685
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.15
ų
Cell a
8.5043
Å
Cell b
8.5043
Å
Cell c
2.7446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Cl
Ir
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.9738
eV/atom
Formation energy
0.5588
eV/atom
Corrected total energy
-34.5991
eV
Raw total energy
-34.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_87_spg63

Decomposition

IrCl3 Ir

Computed at

2023-03-20 13:32:08.228502

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: agm005441685).

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 agm005441685
data_agm005441685
_cell_length_a     8.50432
_cell_length_b     8.50432
_cell_length_c     2.74464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.02727
_cell_volume       96.15303
_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 0.42329 0.57671 0.75000 1.00000
  Ir2 Ir 0.57671 0.42329 0.25000 1.00000
  Ir3 Ir 0.72358 0.27642 0.75000 1.00000
  Ir4 Ir 0.27642 0.72358 0.25000 1.00000
  Cl1 Cl 0.08337 0.91663 0.75000 1.00000
  Cl2 Cl 0.91663 0.08337 0.25000 1.00000
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