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SbSCl

Alexandria ALEX

Alex-ID: agm002129487 · Space group: P-1 (#2)

Basic Information

Formula
SbSCl
Alex-ID
agm002129487
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.52
ų
Cell a
5.2017
Å
Cell b
5.3962
Å
Cell c
8.3128
Å
α angle
96.35
°
β angle
98.41
°
γ angle
115.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbSCl
Sb
2.00 · 33.3%
S
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-0.7839
eV/atom
Corrected total energy
-23.7108
eV
Raw total energy
-22.3839
eV

Electronic Structure

Indirect band gap
1.0890
eV
Direct band gap
1.7620
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7101_spg2

Decomposition

SbSCl

Computed at

2021-11-16 17:57:01

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: agm002129487).

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 agm002129487
data_agm002129487
_cell_length_a     5.20172
_cell_length_b     5.39620
_cell_length_c     8.31277
_cell_angle_alpha  96.35446
_cell_angle_beta   98.40755
_cell_angle_gamma  115.94476
_cell_volume       203.52424
_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 0.70162 0.50885 0.65238 1.00000
  Sb2 Sb 0.29838 0.49115 0.34762 1.00000
  S1 S 0.89135 0.08109 0.42219 1.00000
  S2 S 0.10865 0.91891 0.57781 1.00000
  Cl1 Cl 0.53739 0.77780 0.82789 1.00000
  Cl2 Cl 0.46261 0.22220 0.17211 1.00000
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