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SbCl2

Alexandria ALEX

Alex-ID: agm005467043 · Space group: Cm (#8)

Basic Information

Formula
SbCl2
Alex-ID
agm005467043
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
203.34
ų
Cell a
7.7371
Å
Cell b
7.7371
Å
Cell c
8.8839
Å
α angle
64.24
°
β angle
64.24
°
γ angle
25.28
°

Composition

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

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
-0.9661
eV/atom
Corrected total energy
-19.0569
eV
Raw total energy
-19.0569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1976
eV
DOS at Fermi level
2.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_329_spg8

Decomposition

SbCl3 Sb

Computed at

2023-03-19 09:02:04.074199

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: agm005467043).

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 agm005467043
data_agm005467043
_cell_length_a     7.73710
_cell_length_b     7.73710
_cell_length_c     8.88392
_cell_angle_alpha  64.24022
_cell_angle_beta   64.24022
_cell_angle_gamma  25.28063
_cell_volume       203.34204
_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 0.90154 0.90154 0.57862 1.00000
  Sb2 Sb 0.26864 0.26864 0.10209 1.00000
  Cl1 Cl 0.96582 0.96582 0.78433 1.00000
  Cl2 Cl 0.35040 0.35040 0.27772 1.00000
  Cl3 Cl 0.72958 0.72958 0.78467 1.00000
  Cl4 Cl 0.61735 0.61735 0.30591 1.00000
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