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CsSiF5

Alexandria ALEX

Alex-ID: agm005753518 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CsSiF5
Alex-ID
agm005753518
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
160.71
ų
Cell a
5.2710
Å
Cell b
6.2496
Å
Cell c
6.2496
Å
α angle
64.16
°
β angle
65.06
°
γ angle
65.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiF5
Cs
1.00 · 14.3%
Si
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-3.4549
eV/atom
Corrected total energy
-37.5665
eV
Raw total energy
-37.5665
eV

Electronic Structure

Indirect band gap
6.5093
eV
Direct band gap
6.5093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

Cs2SiF6 SiF4

Computed at

2023-07-14 04:19:26.459045

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: agm005753518).

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 agm005753518
data_agm005753518
_cell_length_a     5.27097
_cell_length_b     6.24960
_cell_length_c     6.24960
_cell_angle_alpha  64.16193
_cell_angle_beta   65.05778
_cell_angle_gamma  65.05780
_cell_volume       160.71037
_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 0.99128 0.00000 1.00000 1.00000
  Si1 Si 0.58507 0.50000 0.50000 1.00000
  F1 F 0.75185 0.31719 0.31719 1.00000
  F2 F 0.89590 0.50000 0.50000 1.00000
  F3 F 0.38623 0.68281 0.68281 1.00000
  F4 F 0.46018 0.27147 0.72853 1.00000
  F5 F 0.46018 0.72853 0.27147 1.00000
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