Navigation

HEAS Data Platform · Materials Science Database

Sn4Cl6F

Alexandria ALEX

Alex-ID: agm006044533 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Sn4Cl6F
Alex-ID
agm006044533
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
615.74
ų
Cell a
6.6979
Å
Cell b
9.5880
Å
Cell c
9.5880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Cl6F
Sn
8.00 · 36.4%
Cl
12.00 · 54.5%
F
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-1.3207
eV/atom
Corrected total energy
-78.9652
eV
Raw total energy
-78.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
8.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_0_spg137

Decomposition

SnClF SnCl2 Sn

Computed at

2023-10-04 06:26:50

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: agm006044533).

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 agm006044533
data_agm006044533
_cell_length_a     6.69794
_cell_length_b     9.58802
_cell_length_c     9.58802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       615.74210
_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
  Sn1 Sn 0.30925 0.00000 0.24372 1.00000
  Sn2 Sn 0.80925 0.74372 0.50000 1.00000
  Sn3 Sn 0.80925 0.25628 0.50000 1.00000
  Sn4 Sn 0.30925 0.00000 0.75628 1.00000
  Sn5 Sn 0.19075 0.50000 0.74372 1.00000
  Sn6 Sn 0.69075 0.24372 0.00000 1.00000
  Sn7 Sn 0.69075 0.75628 0.00000 1.00000
  Sn8 Sn 0.19075 0.50000 0.25628 1.00000
  Cl1 Cl 0.50000 0.69122 0.30878 1.00000
  Cl2 Cl 0.50000 0.30878 0.30878 1.00000
  Cl3 Cl 0.11602 0.00000 0.50000 1.00000
  Cl4 Cl 0.61602 0.00000 0.50000 1.00000
  Cl5 Cl 0.50000 0.30878 0.69122 1.00000
  Cl6 Cl 0.50000 0.69122 0.69122 1.00000
  Cl7 Cl 0.00000 0.80878 0.80878 1.00000
  Cl8 Cl 0.00000 0.19122 0.80878 1.00000
  Cl9 Cl 0.88398 0.50000 0.00000 1.00000
  Cl10 Cl 0.38398 0.50000 0.00000 1.00000
  Cl11 Cl 0.00000 0.80878 0.19122 1.00000
  Cl12 Cl 0.00000 0.19122 0.19122 1.00000
  F1 F 0.00000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
Get direct link