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Sn4Br3F4

Alexandria ALEX

Alex-ID: agm003377263 · Space group: Immm (#71)

Basic Information

Formula
Sn4Br3F4
Alex-ID
agm003377263
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.99
ų
Cell a
5.6194
Å
Cell b
6.3777
Å
Cell c
9.2883
Å
α angle
110.08
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Br3F4
Sn
4.00 · 36.4%
Br
3.00 · 27.3%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-1.6050
eV/atom
Corrected total energy
-44.3677
eV
Raw total energy
-44.3676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SnBrF Sn SnF2

Computed at

2022-02-09 03:16:02.681516

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: agm003377263).

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 agm003377263
data_agm003377263
_cell_length_a     5.61945
_cell_length_b     6.37773
_cell_length_c     9.28828
_cell_angle_alpha  110.07937
_cell_angle_beta   107.60795
_cell_angle_gamma  90.00000
_cell_volume       295.99213
_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 0.26779 0.76779 0.53559 1.00000
  Sn2 Sn 0.73221 0.23221 0.46441 1.00000
  Sn3 Sn 0.50000 0.74298 1.00000 1.00000
  Sn4 Sn 0.50000 0.25702 0.00000 1.00000
  Br1 Br 0.17807 0.17807 0.35614 1.00000
  Br2 Br 0.82193 0.82193 0.64386 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  F1 F 0.36303 0.09781 0.72606 1.00000
  F2 F 0.63697 0.37175 0.27394 1.00000
  F3 F 0.63697 0.90219 0.27394 1.00000
  F4 F 0.36303 0.62825 0.72606 1.00000
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