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Sb(Cl3O)2

Alexandria ALEX

Alex-ID: agm005503369 · Space group: Immm (#71)

Basic Information

Formula
Sb(Cl3O)2
Alex-ID
agm005503369
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
286.35
ų
Cell a
7.4014
Å
Cell b
7.4014
Å
Cell c
7.4014
Å
α angle
125.61
°
β angle
112.25
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(Cl3O)2
Sb
1.00 · 11.1%
Cl
6.00 · 66.7%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.9057
eV/atom
Corrected total energy
-29.7128
eV
Raw total energy
-28.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
14.8524
Total magnetisation
1.0648
μB

Additional Information

Prototype ID

AB2C6_449_spg71

Decomposition

Sb2O5 SbCl11 Cl2O

Computed at

2023-03-19 15:01:57.823476

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: agm005503369).

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 agm005503369
data_agm005503369
_cell_length_a     7.40138
_cell_length_b     7.40138
_cell_length_c     7.40138
_cell_angle_alpha  125.61435
_cell_angle_beta   112.24987
_cell_angle_gamma  92.23664
_cell_volume       286.34981
_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 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.70771 0.00000 0.70771 1.00000
  Cl2 Cl 0.29229 0.00000 0.29229 1.00000
  Cl3 Cl 0.16649 0.91776 0.75127 1.00000
  Cl4 Cl 0.83351 0.58478 0.75127 1.00000
  Cl5 Cl 0.16649 0.41522 0.24873 1.00000
  Cl6 Cl 0.83351 0.08224 0.24873 1.00000
  O1 O 0.57355 0.50000 0.07355 1.00000
  O2 O 0.42645 0.50000 0.92645 1.00000
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