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SbSCl

Alexandria ALEX

Alex-ID: agm002129488 · Space group: P-1 (#2)

Basic Information

Formula
SbSCl
Alex-ID
agm002129488
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.60
ų
Cell a
5.7022
Å
Cell b
5.8413
Å
Cell c
6.9307
Å
α angle
92.64
°
β angle
111.53
°
γ angle
93.97
°

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
0.1896
eV/atom
Formation energy
-0.7724
eV/atom
Corrected total energy
-23.6420
eV
Raw total energy
-22.3151
eV

Electronic Structure

Indirect band gap
1.4175
eV
Direct band gap
1.4175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7102_spg2

Decomposition

SbSCl

Computed at

2021-11-16 17:54:56

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: agm002129488).

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 agm002129488
data_agm002129488
_cell_length_a     5.70219
_cell_length_b     5.84125
_cell_length_c     6.93074
_cell_angle_alpha  92.64344
_cell_angle_beta   111.52520
_cell_angle_gamma  93.96817
_cell_volume       213.59651
_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 0.34009 0.42319 0.28213 1.00000
  Sb2 Sb 0.65991 0.57681 0.71787 1.00000
  S1 S 0.03832 0.62109 0.62601 1.00000
  S2 S 0.96168 0.37891 0.37399 1.00000
  Cl1 Cl 0.32726 0.82230 0.19287 1.00000
  Cl2 Cl 0.67274 0.17770 0.80713 1.00000
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