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InIrCl6

Alexandria ALEX

Alex-ID: agm005807663 · Space group: C2/m (#12)

Basic Information

Formula
InIrCl6
Alex-ID
agm005807663
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.09
ų
Cell a
6.2216
Å
Cell b
6.7124
Å
Cell c
6.7124
Å
α angle
124.74
°
β angle
98.24
°
γ angle
98.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrCl6
In
1.00 · 12.5%
Ir
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-1.1369
eV/atom
Corrected total energy
-28.2488
eV
Raw total energy
-28.2488
eV

Electronic Structure

Indirect band gap
0.9095
eV
Direct band gap
0.9693
eV
DOS at Fermi level
-0.0508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

InIrCl6

Computed at

2023-07-24 17:47:21.633525

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: agm005807663).

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 agm005807663
data_agm005807663
_cell_length_a     6.22161
_cell_length_b     6.71236
_cell_length_c     6.71236
_cell_angle_alpha  124.73748
_cell_angle_beta   98.23624
_cell_angle_gamma  98.23624
_cell_volume       219.09403
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.73281 0.59509 0.86893 1.00000
  Cl2 Cl 0.73281 0.86893 0.59509 1.00000
  Cl3 Cl 0.26719 0.13107 0.40491 1.00000
  Cl4 Cl 0.26719 0.40491 0.13107 1.00000
  Cl5 Cl 0.73576 0.26332 0.26332 1.00000
  Cl6 Cl 0.26424 0.73668 0.73668 1.00000
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