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Cs2BaSiCl6

Alexandria ALEX

Alex-ID: agm004472952 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2BaSiCl6
Alex-ID
agm004472952
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
359.63
ų
Cell a
7.9817
Å
Cell b
7.9817
Å
Cell c
7.9825
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaSiCl6
Cs
2.00 · 20.0%
Si
1.00 · 10.0%
Ba
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-2.0472
eV/atom
Corrected total energy
-37.0538
eV
Raw total energy
-37.0538
eV

Electronic Structure

Indirect band gap
3.0973
eV
Direct band gap
3.0973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CsCl BaCl2 Si SiCl4

Computed at

2017-09-13 09:21:31

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: agm004472952).

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 agm004472952
data_agm004472952
_cell_length_a     7.98171
_cell_length_b     7.98171
_cell_length_c     7.98248
_cell_angle_alpha  60.00319
_cell_angle_beta   60.00319
_cell_angle_gamma  90.00000
_cell_volume       359.63003
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26751 0.26751 0.46498 1.00000
  Cl2 Cl 0.73249 0.73249 0.53502 1.00000
  Cl3 Cl 0.26752 0.26752 0.00000 1.00000
  Cl4 Cl 0.73248 0.73248 0.00000 1.00000
  Cl5 Cl 0.73248 0.26752 0.00000 1.00000
  Cl6 Cl 0.26752 0.73248 0.00000 1.00000
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