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SbCl11

Alexandria ALEX

Alex-ID: agm002142452 · Space group: P-1 (#2)

Basic Information

Formula
SbCl11
Alex-ID
agm002142452
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
430.37
ų
Cell a
7.3834
Å
Cell b
7.9432
Å
Cell c
8.0879
Å
α angle
89.68
°
β angle
85.54
°
γ angle
114.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbCl11
Sb
1.00 · 8.3%
Cl
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8408
eV/atom
Corrected total energy
-28.0043
eV
Raw total energy
-28.0043
eV

Electronic Structure

Indirect band gap
1.8495
eV
Direct band gap
1.8686
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_2_spg2

Decomposition

SbCl11

Computed at

2018-06-11 20:04:18

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: agm002142452).

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 agm002142452
data_agm002142452
_cell_length_a     7.38342
_cell_length_b     7.94316
_cell_length_c     8.08789
_cell_angle_alpha  89.67643
_cell_angle_beta   85.53588
_cell_angle_gamma  114.37651
_cell_volume       430.36706
_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 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.68438 0.78419 0.96632 1.00000
  Cl3 Cl 0.31562 0.21581 0.03368 1.00000
  Cl4 Cl 0.72667 0.18855 0.58776 1.00000
  Cl5 Cl 0.27333 0.81145 0.41224 1.00000
  Cl6 Cl 0.49040 0.79265 0.17832 1.00000
  Cl7 Cl 0.50960 0.20735 0.82168 1.00000
  Cl8 Cl 0.78167 0.64961 0.55025 1.00000
  Cl9 Cl 0.21833 0.35039 0.44975 1.00000
  Cl10 Cl 0.90855 0.44842 0.22305 1.00000
  Cl11 Cl 0.09145 0.55158 0.77695 1.00000
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