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SbSCl

Alexandria ALEX

Alex-ID: agm074489003 · Space group: P2_1 (#4)

Basic Information

Formula
SbSCl
Alex-ID
agm074489003
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
593.03
ų
Cell a
3.9258
Å
Cell b
12.9014
Å
Cell c
13.9061
Å
α angle
117.43
°
β angle
106.26
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbSCl
Sb
6.00 · 33.3%
S
6.00 · 33.3%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.9604
eV/atom
Corrected total energy
-74.3092
eV
Raw total energy
-70.3284
eV

Electronic Structure

Indirect band gap
1.7030
eV
Direct band gap
1.7134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9581_spg148

Decomposition

SbSCl

Computed at

2025-02-04 06:17:38

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: agm074489003).

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 agm074489003
data_agm074489003
_cell_length_a     3.92581
_cell_length_b     12.90144
_cell_length_c     13.90608
_cell_angle_alpha  117.42992
_cell_angle_beta   106.26466
_cell_angle_gamma  90.09265
_cell_volume       593.02526
_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
  Sb1 Sb 0.02372 0.61585 0.98311 1.00000
  Sb2 Sb 0.12647 0.02992 0.63366 1.00000
  Sb3 Sb 0.39320 0.36406 0.39616 1.00000
  Sb4 Sb 0.55638 0.38295 0.01642 1.00000
  Sb5 Sb 0.36071 0.97043 0.36570 1.00000
  Sb6 Sb 0.10292 0.63665 0.60486 1.00000
  S1 S 0.45508 0.57897 0.44981 1.00000
  S2 S 0.16924 0.53891 0.12483 1.00000
  S3 S 0.93880 0.87125 0.42880 1.00000
  S4 S 0.05490 0.42177 0.55133 1.00000
  S5 S 0.42087 0.45978 0.87466 1.00000
  S6 S 0.58077 0.12912 0.57052 1.00000
  Cl1 Cl 0.67531 0.77303 0.12609 1.00000
  Cl2 Cl 0.67768 0.88765 0.65767 1.00000
  Cl3 Cl 0.74915 0.34809 0.23854 1.00000
  Cl4 Cl 0.92129 0.22567 0.87342 1.00000
  Cl5 Cl 0.86524 0.11270 0.34162 1.00000
  Cl6 Cl 0.77064 0.65321 0.76279 1.00000
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