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SCl

Alexandria ALEX

Alex-ID: agm002129508 · Space group: P1 (#1)

Basic Information

Formula
SCl
Alex-ID
agm002129508
Elements
2
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.82
ų
Cell a
4.7748
Å
Cell b
4.7683
Å
Cell c
7.4485
Å
α angle
100.73
°
β angle
103.32
°
γ angle
110.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SCl
S
2.00 · 50.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.7888
eV/atom
Corrected total energy
-13.9180
eV
Raw total energy
-12.5911
eV

Electronic Structure

Indirect band gap
2.8407
eV
Direct band gap
2.8903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1315_spg1

Decomposition

SCl

Computed at

2021-11-16 18:14:03

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: agm002129508).

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 agm002129508
data_agm002129508
_cell_length_a     4.77478
_cell_length_b     4.76826
_cell_length_c     7.44852
_cell_angle_alpha  100.72969
_cell_angle_beta   103.31754
_cell_angle_gamma  110.48552
_cell_volume       147.81845
_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
  S1 S 0.31794 0.76670 0.51743 1.00000
  S2 S 0.39902 0.50200 0.32518 1.00000
  Cl1 Cl 0.22464 0.55391 0.73318 1.00000
  Cl2 Cl 0.97320 0.17384 0.11476 1.00000
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