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Sb3Cl2

Alexandria ALEX

Alex-ID: agm005506296 · Space group: Fdd2 (#43)

Basic Information

Formula
Sb3Cl2
Alex-ID
agm005506296
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
279.53
ų
Cell a
13.3891
Å
Cell b
9.6824
Å
Cell c
9.5070
Å
α angle
88.49
°
β angle
46.29
°
γ angle
45.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3Cl2
Sb
6.00 · 60.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
-0.4352
eV/atom
Corrected total energy
-34.1014
eV
Raw total energy
-34.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.4275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_920_spg43

Decomposition

SbCl3 Sb

Computed at

2023-03-20 22:47:48.181263

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: agm005506296).

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 agm005506296
data_agm005506296
_cell_length_a     13.38909
_cell_length_b     9.68238
_cell_length_c     9.50704
_cell_angle_alpha  88.48590
_cell_angle_beta   46.29457
_cell_angle_gamma  45.21953
_cell_volume       279.53095
_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 0.73369 0.98441 0.05659 1.00000
  Sb2 Sb 0.22531 0.05659 0.98441 1.00000
  Sb3 Sb 0.26559 0.51631 0.02469 1.00000
  Sb4 Sb 0.19341 0.02469 0.51631 1.00000
  Sb5 Sb 0.10100 0.89900 0.89900 1.00000
  Sb6 Sb 0.35100 0.14900 0.14900 1.00000
  Cl1 Cl 0.71763 0.17583 0.88417 1.00000
  Cl2 Cl 0.22237 0.88417 0.17583 1.00000
  Cl3 Cl 0.07417 0.53237 0.02763 1.00000
  Cl4 Cl 0.36583 0.02763 0.53237 1.00000
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