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SbCl

Alexandria ALEX

Alex-ID: agm002055804 · Space group: R3m (#160)

Basic Information

Formula
SbCl
Alex-ID
agm002055804
Elements
2
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
163.23
ų
Cell a
3.4665
Å
Cell b
3.4665
Å
Cell c
15.6854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbCl
Sb
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
-0.6310
eV/atom
Corrected total energy
-19.9150
eV
Raw total energy
-19.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2022
eV
DOS at Fermi level
3.0891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_715_spg160

Decomposition

SbCl3 Sb

Computed at

2021-10-24 14:46:53

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: agm002055804).

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 agm002055804
data_agm002055804
_cell_length_a     3.46652
_cell_length_b     3.46652
_cell_length_c     15.68539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.23473
_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 0.64277 1.00000
  Sb2 Sb 0.33333 0.66667 0.30944 1.00000
  Sb3 Sb 0.66667 0.33333 0.97610 1.00000
  Cl1 Cl 0.00000 0.00000 0.48847 1.00000
  Cl2 Cl 0.33333 0.66667 0.15514 1.00000
  Cl3 Cl 0.66667 0.33333 0.82180 1.00000
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