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Sb4Cl

Alexandria ALEX

Alex-ID: agm005527770 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Sb4Cl
Alex-ID
agm005527770
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
608.81
ų
Cell a
9.2479
Å
Cell b
9.2479
Å
Cell c
9.2479
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4Cl
Sb
16.00 · 80.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3409
eV/atom
Formation energy
-0.0127
eV/atom
Corrected total energy
-71.2281
eV
Raw total energy
-71.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_285_spg197

Decomposition

SbCl3 Sb

Computed at

2023-08-19 17:12:24

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: agm005527770).

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 agm005527770
data_agm005527770
_cell_length_a     9.24786
_cell_length_b     9.24786
_cell_length_c     9.24786
_cell_angle_alpha  109.47259
_cell_angle_beta   109.47263
_cell_angle_gamma  109.47263
_cell_volume       608.80698
_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 0.76574 0.76574 0.76574 1.00000
  Sb2 Sb 0.23423 0.00021 0.99980 1.00000
  Sb3 Sb 0.99980 0.23423 0.00021 1.00000
  Sb4 Sb 0.00021 0.99980 0.23423 1.00000
  Sb5 Sb 0.65684 0.65684 0.00001 1.00000
  Sb6 Sb 0.34299 0.34334 0.99998 1.00000
  Sb7 Sb 0.65684 0.00001 0.65684 1.00000
  Sb8 Sb 0.34334 0.99998 0.34299 1.00000
  Sb9 Sb 0.00001 0.65684 0.65684 1.00000
  Sb10 Sb 0.99998 0.34299 0.34334 1.00000
  Sb11 Sb 0.25011 0.75010 0.50012 1.00000
  Sb12 Sb 0.74992 0.24980 0.49992 1.00000
  Sb13 Sb 0.75010 0.50012 0.25011 1.00000
  Sb14 Sb 0.24980 0.49992 0.74992 1.00000
  Sb15 Sb 0.50012 0.25011 0.75010 1.00000
  Sb16 Sb 0.49992 0.74992 0.24980 1.00000
  Cl1 Cl 0.48975 0.48975 0.48975 1.00000
  Cl2 Cl 0.51023 0.99992 0.00012 1.00000
  Cl3 Cl 0.00012 0.51023 0.99992 1.00000
  Cl4 Cl 0.99992 0.00012 0.51023 1.00000
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