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Sn4Te2Br5

Alexandria ALEX

Alex-ID: agm005662443 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Te2Br5
Alex-ID
agm005662443
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
514.49
ų
Cell a
4.3217
Å
Cell b
12.1937
Å
Cell c
10.0386
Å
α angle
84.46
°
β angle
102.23
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Te2Br5
Sn
4.00 · 36.4%
Te
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.5308
eV/atom
Corrected total energy
-36.4983
eV
Raw total energy
-36.4983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_694_spg12

Decomposition

SnTe Te SnBr2

Computed at

2023-06-21 11:18:50.550621

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: agm005662443).

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 agm005662443
data_agm005662443
_cell_length_a     4.32172
_cell_length_b     12.19371
_cell_length_c     10.03856
_cell_angle_alpha  84.46401
_cell_angle_beta   102.22852
_cell_angle_gamma  90.03331
_cell_volume       514.48792
_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 0.65739 0.61304 0.31783 1.00000
  Sn2 Sn 0.00964 0.80533 0.01372 1.00000
  Sn3 Sn 0.34261 0.38696 0.68217 1.00000
  Sn4 Sn 0.99036 0.19467 0.98629 1.00000
  Te1 Te 0.50523 0.63427 0.00651 1.00000
  Te2 Te 0.49477 0.36573 0.99349 1.00000
  Br1 Br 0.14696 0.80426 0.29533 1.00000
  Br2 Br 0.85304 0.19574 0.70467 1.00000
  Br3 Br 0.16079 0.45150 0.32485 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.83921 0.54850 0.67515 1.00000
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