Navigation

HEAS Data Platform · Materials Science Database

Sn4Se8F

Alexandria ALEX

Alex-ID: agm097686869 · Space group: P1 (#1)

Basic Information

Formula
Sn4Se8F
Alex-ID
agm097686869
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.33
ų
Cell a
4.0868
Å
Cell b
10.0735
Å
Cell c
11.1448
Å
α angle
53.72
°
β angle
82.83
°
γ angle
93.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Se8F
Sn
4.00 · 30.8%
Se
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.4198
eV/atom
Corrected total energy
-50.8146
eV
Raw total energy
-50.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1348_spg8

Decomposition

Sn5F12 SnSe2 Se

Computed at

2025-06-21 15:44:51

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: agm097686869).

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 agm097686869
data_agm097686869
_cell_length_a     4.08681
_cell_length_b     10.07350
_cell_length_c     11.14477
_cell_angle_alpha  53.72076
_cell_angle_beta   82.82970
_cell_angle_gamma  93.03879
_cell_volume       362.33067
_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 0.49218 0.95165 0.00973 1.00000
  Sn2 Sn 0.07564 0.45276 0.99999 1.00000
  Sn3 Sn 0.82823 0.57736 0.45016 1.00000
  Sn4 Sn 0.68823 0.11099 0.49884 1.00000
  Se1 Se 0.45995 0.18611 0.13110 1.00000
  Se2 Se 0.52461 0.63455 0.06846 1.00000
  Se3 Se 0.60065 0.56266 0.75589 1.00000
  Se4 Se 0.19027 0.07251 0.74719 1.00000
  Se5 Se 0.23261 0.99650 0.39890 1.00000
  Se6 Se 0.35482 0.46915 0.34188 1.00000
  Se7 Se 0.21408 0.34356 0.69598 1.00000
  Se8 Se 0.82714 0.80397 0.73599 1.00000
  F1 F 0.01158 0.83824 0.16590 1.00000
Get direct link