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Cs2SiIrCl6

Alexandria ALEX

Alex-ID: agm004472963 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2SiIrCl6
Alex-ID
agm004472963
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
264.42
ų
Cell a
7.1952
Å
Cell b
7.1952
Å
Cell c
7.2092
Å
α angle
60.06
°
β angle
60.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiIrCl6
Cs
2.00 · 20.0%
Si
1.00 · 10.0%
Ir
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4536
eV/atom
Formation energy
-1.3123
eV/atom
Corrected total energy
-36.6430
eV
Raw total energy
-36.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.0302
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

SiCl4 CsCl Ir

Computed at

2017-09-13 09:09:05

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: agm004472963).

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 agm004472963
data_agm004472963
_cell_length_a     7.19521
_cell_length_b     7.19521
_cell_length_c     7.20922
_cell_angle_alpha  60.06423
_cell_angle_beta   60.06423
_cell_angle_gamma  90.00000
_cell_volume       264.42434
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24203 0.24203 0.51593 1.00000
  Cl2 Cl 0.75797 0.75797 0.48407 1.00000
  Cl3 Cl 0.24242 0.24242 0.00000 1.00000
  Cl4 Cl 0.75758 0.75758 0.00000 1.00000
  Cl5 Cl 0.75758 0.24242 0.00000 1.00000
  Cl6 Cl 0.24242 0.75758 0.00000 1.00000
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