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Sb2Cl

Alexandria ALEX

Alex-ID: agm005441702 · Space group: C2/m (#12)

Basic Information

Formula
Sb2Cl
Alex-ID
agm005441702
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.88
ų
Cell a
6.5101
Å
Cell b
6.5101
Å
Cell c
7.9435
Å
α angle
74.06
°
β angle
74.06
°
γ angle
35.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Cl
Sb
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-21.4379
eV
Raw total energy
-21.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1883
eV
DOS at Fermi level
0.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1933_spg8

Decomposition

SbCl3 Sb

Computed at

2023-03-20 14:06:17.690878

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: agm005441702).

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 agm005441702
data_agm005441702
_cell_length_a     6.51006
_cell_length_b     6.51006
_cell_length_c     7.94353
_cell_angle_alpha  74.05530
_cell_angle_beta   74.05530
_cell_angle_gamma  35.43152
_cell_volume       186.87652
_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 0.92426 0.92426 0.83185 1.00000
  Sb2 Sb 0.61244 0.61244 0.85501 1.00000
  Sb3 Sb 0.38756 0.38756 0.14499 1.00000
  Sb4 Sb 0.07574 0.07574 0.16815 1.00000
  Cl1 Cl 0.33783 0.33783 0.64216 1.00000
  Cl2 Cl 0.66217 0.66217 0.35784 1.00000
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