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Sn4Sb2Br3

Alexandria ALEX

Alex-ID: agm005692336 · Space group: P-3m1 (#164)

Basic Information

Formula
Sn4Sb2Br3
Alex-ID
agm005692336
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
302.24
ų
Cell a
4.3927
Å
Cell b
4.3927
Å
Cell c
18.0848
Å
α angle
90.08
°
β angle
89.92
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Sb2Br3
Sn
4.00 · 44.4%
Sb
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-32.0307
eV
Raw total energy
-32.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_129_spg156

Decomposition

Sn4Sb3 Sb SnBr2

Computed at

2023-06-26 18:26:26.470530

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: agm005692336).

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 agm005692336
data_agm005692336
_cell_length_a     4.39267
_cell_length_b     4.39267
_cell_length_c     18.08475
_cell_angle_alpha  90.07945
_cell_angle_beta   89.92055
_cell_angle_gamma  119.98902
_cell_volume       302.23760
_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 0.33453 0.66547 0.88136 1.00000
  Sn2 Sn 0.99742 0.00258 0.31120 1.00000
  Sn3 Sn 0.00258 0.99742 0.68880 1.00000
  Sn4 Sn 0.66547 0.33453 0.11864 1.00000
  Sb1 Sb 0.66804 0.33196 0.79232 1.00000
  Sb2 Sb 0.33196 0.66804 0.20768 1.00000
  Br1 Br 0.66504 0.33495 0.40451 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33496 0.66505 0.59549 1.00000
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