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SClO

Alexandria ALEX

Alex-ID: agm002118643 · Space group: Cm (#8)

Basic Information

Formula
SClO
Alex-ID
agm002118643
Elements
3
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.50
ų
Cell a
3.1307
Å
Cell b
4.7352
Å
Cell c
5.7489
Å
α angle
98.03
°
β angle
105.28
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SClO
S
1.00 · 33.3%
Cl
1.00 · 33.3%
O
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-1.1509
eV/atom
Corrected total energy
-13.7923
eV
Raw total energy
-12.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6590_spg8

Decomposition

SCl2O S8O SO2

Computed at

2021-11-12 18:21:35.906207

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: agm002118643).

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 agm002118643
data_agm002118643
_cell_length_a     3.13073
_cell_length_b     4.73516
_cell_length_c     5.74894
_cell_angle_alpha  98.02949
_cell_angle_beta   105.28424
_cell_angle_gamma  108.68519
_cell_volume       75.49874
_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 0.25596 0.12541 0.50640 1.00000
  Cl1 Cl 0.97850 0.92916 0.13024 1.00000
  O1 O 0.44359 0.46390 0.55550 1.00000
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