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IrCl

Alexandria ALEX

Alex-ID: agm005489623 · Space group: P2_13 (#198)

Basic Information

Formula
IrCl
Alex-ID
agm005489623
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
137.26
ų
Cell a
5.1584
Å
Cell b
5.1584
Å
Cell c
5.1584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrCl
Ir
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3841
eV/atom
Formation energy
0.7615
eV/atom
Corrected total energy
-34.3671
eV
Raw total energy
-34.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

IrCl3 Ir

Computed at

2023-03-18 17:56:16.530584

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: agm005489623).

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 agm005489623
data_agm005489623
_cell_length_a     5.15841
_cell_length_b     5.15841
_cell_length_c     5.15841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.26083
_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 0.43880 0.93880 0.56120 1.00000
  Ir2 Ir 0.06120 0.06120 0.06120 1.00000
  Ir3 Ir 0.56120 0.43880 0.93880 1.00000
  Ir4 Ir 0.93880 0.56120 0.43880 1.00000
  Cl1 Cl 0.17259 0.67259 0.82741 1.00000
  Cl2 Cl 0.32741 0.32741 0.32741 1.00000
  Cl3 Cl 0.82741 0.17259 0.67259 1.00000
  Cl4 Cl 0.67259 0.82741 0.17259 1.00000
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