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Ir2Cl3

Alexandria ALEX

Alex-ID: agm005507590 · Space group: Fdd2 (#43)

Basic Information

Formula
Ir2Cl3
Alex-ID
agm005507590
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
222.01
ų
Cell a
8.7961
Å
Cell b
8.0066
Å
Cell c
5.7380
Å
α angle
77.65
°
β angle
62.77
°
γ angle
39.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Cl3
Ir
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7177
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-43.2607
eV
Raw total energy
-43.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
3.1646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_552_spg43

Decomposition

IrCl3 Ir

Computed at

2023-03-20 22:15:16.213147

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: agm005507590).

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 agm005507590
data_agm005507590
_cell_length_a     8.79608
_cell_length_b     8.00663
_cell_length_c     5.73800
_cell_angle_alpha  77.64527
_cell_angle_beta   62.76919
_cell_angle_gamma  39.58554
_cell_volume       222.00699
_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 0.55446 0.69527 0.28669 1.00000
  Ir2 Ir 0.46358 0.28669 0.69527 1.00000
  Ir3 Ir 0.96331 0.78642 0.69554 1.00000
  Ir4 Ir 0.55473 0.69554 0.78642 1.00000
  Cl1 Cl 0.72928 0.82453 0.13213 1.00000
  Cl2 Cl 0.31406 0.13213 0.82453 1.00000
  Cl3 Cl 0.11787 0.93594 0.52072 1.00000
  Cl4 Cl 0.42547 0.52072 0.93594 1.00000
  Cl5 Cl 0.93863 0.56137 0.56137 1.00000
  Cl6 Cl 0.68863 0.31137 0.31137 1.00000
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