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SbCl2

Alexandria ALEX

Alex-ID: agm005461441 · Space group: Cmcm (#63)

Basic Information

Formula
SbCl2
Alex-ID
agm005461441
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
181.18
ų
Cell a
14.2507
Å
Cell b
14.2507
Å
Cell c
3.9124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbCl2
Sb
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
-0.9188
eV/atom
Corrected total energy
-18.7728
eV
Raw total energy
-18.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
1.4638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1958_spg63

Decomposition

SbCl3 Sb

Computed at

2023-03-19 08:26:53.480956

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: agm005461441).

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 agm005461441
data_agm005461441
_cell_length_a     14.25073
_cell_length_b     14.25073
_cell_length_c     3.91244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.81879
_cell_volume       181.18273
_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 0.12389 0.87611 0.75000 1.00000
  Sb2 Sb 0.87611 0.12389 0.25000 1.00000
  Cl1 Cl 0.81276 0.18724 0.75000 1.00000
  Cl2 Cl 0.43342 0.56658 0.75000 1.00000
  Cl3 Cl 0.18724 0.81276 0.25000 1.00000
  Cl4 Cl 0.56658 0.43342 0.25000 1.00000
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