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CsSnH3F6

Alexandria ALEX

Alex-ID: agm006751925 · Space group: R3 (#146)

Basic Information

Formula
CsSnH3F6
Alex-ID
agm006751925
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
201.98
ų
Cell a
5.9371
Å
Cell b
5.9371
Å
Cell c
5.9371
Å
α angle
98.30
°
β angle
98.30
°
γ angle
98.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnH3F6
Cs
1.00 · 9.1%
Sn
1.00 · 9.1%
H
3.00 · 27.3%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-2.3377
eV/atom
Corrected total energy
-48.8168
eV
Raw total energy
-48.8168
eV

Electronic Structure

Indirect band gap
4.7761
eV
Direct band gap
4.8024
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_118_spg146

Decomposition

SnF2 Cs2H5F7 SnHF3

Computed at

2024-11-01 20:55:06.380275

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: agm006751925).

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 agm006751925
data_agm006751925
_cell_length_a     5.93709
_cell_length_b     5.93709
_cell_length_c     5.93709
_cell_angle_alpha  98.30172
_cell_angle_beta   98.30172
_cell_angle_gamma  98.30172
_cell_volume       201.97554
_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 0.53278 0.53278 0.53278 1.00000
  Sn1 Sn 0.01561 0.01561 0.01561 1.00000
  H1 H 0.54189 0.17882 0.96565 1.00000
  H2 H 0.17882 0.96565 0.54189 1.00000
  H3 H 0.96565 0.54189 0.17882 1.00000
  F1 F 0.31588 0.97800 0.45746 1.00000
  F2 F 0.45746 0.31588 0.97800 1.00000
  F3 F 0.94846 0.64730 0.98871 1.00000
  F4 F 0.98871 0.94846 0.64730 1.00000
  F5 F 0.64730 0.98871 0.94846 1.00000
  F6 F 0.97800 0.45746 0.31588 1.00000
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