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C4SBr4

Alexandria ALEX

Alex-ID: agm005268293 · Space group: Pc (#7)

Basic Information

Formula
C4SBr4
Alex-ID
agm005268293
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
535.70
ų
Cell a
4.6108
Å
Cell b
9.2197
Å
Cell c
13.7398
Å
α angle
66.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C4SBr4
C
8.00 · 44.4%
S
2.00 · 11.1%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2737
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-91.9333
eV
Raw total energy
-90.6064
eV

Electronic Structure

Indirect band gap
2.7528
eV
Direct band gap
2.7528
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_248_spg7

Decomposition

SBr C Br

Computed at

2023-05-07 13:34:18.981478

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: agm005268293).

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 agm005268293
data_agm005268293
_cell_length_a     4.61078
_cell_length_b     9.21974
_cell_length_c     13.73985
_cell_angle_alpha  66.51596
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.70463
_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
  C1 C 0.66587 0.63238 0.29368 1.00000
  C2 C 0.33413 0.63238 0.79368 1.00000
  C3 C 0.78604 0.86397 0.14850 1.00000
  C4 C 0.21396 0.86397 0.64850 1.00000
  C5 C 0.68871 0.92474 0.21928 1.00000
  C6 C 0.31129 0.92474 0.71928 1.00000
  C7 C 0.77339 0.69440 0.19175 1.00000
  C8 C 0.22661 0.69440 0.69175 1.00000
  S1 S 0.58012 0.77807 0.33768 1.00000
  S2 S 0.41988 0.77807 0.83768 1.00000
  Br1 Br 0.91857 0.98880 0.01109 1.00000
  Br2 Br 0.08143 0.98880 0.51109 1.00000
  Br3 Br 0.66764 0.13674 0.20100 1.00000
  Br4 Br 0.33236 0.13674 0.70100 1.00000
  Br5 Br 0.89276 0.57150 0.11797 1.00000
  Br6 Br 0.10724 0.57150 0.61797 1.00000
  Br7 Br 0.60783 0.41991 0.38306 1.00000
  Br8 Br 0.39217 0.41991 0.88306 1.00000
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