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Sn4BrF8

Alexandria ALEX

Alex-ID: agm098005989 · Space group: P1 (#1)

Basic Information

Formula
Sn4BrF8
Alex-ID
agm098005989
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.92
ų
Cell a
4.9860
Å
Cell b
8.6673
Å
Cell c
7.7756
Å
α angle
120.11
°
β angle
83.91
°
γ angle
91.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4BrF8
Sn
4.00 · 30.8%
Br
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-2.3471
eV/atom
Corrected total energy
-59.5606
eV
Raw total energy
-59.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

SnBrF Sn5F12 SnF2

Computed at

2025-06-15 09:25:16

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: agm098005989).

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 agm098005989
data_agm098005989
_cell_length_a     4.98605
_cell_length_b     8.66725
_cell_length_c     7.77557
_cell_angle_alpha  120.10543
_cell_angle_beta   83.90930
_cell_angle_gamma  91.53411
_cell_volume       288.91791
_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 0.95146 0.91474 0.91870 1.00000
  Sn2 Sn 0.86445 0.50809 0.02117 1.00000
  Sn3 Sn 0.09668 0.49473 0.44690 1.00000
  Sn4 Sn 0.20640 0.09917 0.54763 1.00000
  Br1 Br 0.43463 0.05388 0.06350 1.00000
  F1 F 0.98996 0.77956 0.09179 1.00000
  F2 F 0.20699 0.53446 0.18186 1.00000
  F3 F 0.21143 0.37862 0.76839 1.00000
  F4 F 0.19879 0.78499 0.63654 1.00000
  F5 F 0.88548 0.17565 0.45856 1.00000
  F6 F 0.73472 0.51000 0.33265 1.00000
  F7 F 0.78732 0.66557 0.74379 1.00000
  F8 F 0.93169 0.10055 0.78852 1.00000
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