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SbSCl

Alexandria ALEX

Alex-ID: agm002129490 · Space group: P-1 (#2)

Basic Information

Formula
SbSCl
Alex-ID
agm002129490
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.02
ų
Cell a
5.6805
Å
Cell b
5.7734
Å
Cell c
6.9702
Å
α angle
106.33
°
β angle
93.74
°
γ angle
93.89
°

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
0.0369
eV/atom
Formation energy
-0.9252
eV/atom
Corrected total energy
-24.5584
eV
Raw total energy
-23.2315
eV

Electronic Structure

Indirect band gap
1.9691
eV
Direct band gap
2.1118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6572_spg4

Decomposition

SbSCl

Computed at

2021-11-16 19:10:41

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: agm002129490).

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 agm002129490
data_agm002129490
_cell_length_a     5.68046
_cell_length_b     5.77344
_cell_length_c     6.97021
_cell_angle_alpha  106.32523
_cell_angle_beta   93.73583
_cell_angle_gamma  93.89154
_cell_volume       218.02302
_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 0.85283 0.58764 0.22273 1.00000
  Sb2 Sb 0.14717 0.41236 0.77727 1.00000
  S1 S 0.72960 0.39739 0.86354 1.00000
  S2 S 0.27040 0.60261 0.13646 1.00000
  Cl1 Cl 0.83836 0.20968 0.32370 1.00000
  Cl2 Cl 0.16164 0.79032 0.67630 1.00000
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