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Sb4ClO6

Alexandria ALEX

Alex-ID: agm005281256 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sb4ClO6
Alex-ID
agm005281256
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.65
ų
Cell a
10.0507
Å
Cell b
10.0507
Å
Cell c
11.7021
Å
α angle
66.44
°
β angle
66.44
°
γ angle
23.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4ClO6
Sb
8.00 · 36.4%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-1.6528
eV/atom
Corrected total energy
-131.3468
eV
Raw total energy
-122.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
7.6474
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB4C6_493_spg12

Decomposition

Sb8Cl2O11 Sb4Cl2O5 SbO2

Computed at

2023-05-09 07:26:19.384074

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: agm005281256).

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 agm005281256
data_agm005281256
_cell_length_a     10.05071
_cell_length_b     10.05071
_cell_length_c     11.70207
_cell_angle_alpha  66.43585
_cell_angle_beta   66.43585
_cell_angle_gamma  23.75590
_cell_volume       434.65109
_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 0.07909 0.07909 0.52769 1.00000
  Sb2 Sb 0.92091 0.92091 0.47231 1.00000
  Sb3 Sb 0.27005 0.27005 0.34024 1.00000
  Sb4 Sb 0.72995 0.72995 0.65976 1.00000
  Sb5 Sb 0.29890 0.29890 0.82057 1.00000
  Sb6 Sb 0.70110 0.70110 0.17943 1.00000
  Sb7 Sb 0.49161 0.49161 0.77444 1.00000
  Sb8 Sb 0.50839 0.50839 0.22556 1.00000
  Cl1 Cl 0.15568 0.15568 0.00628 1.00000
  Cl2 Cl 0.84432 0.84432 0.99372 1.00000
  O1 O 0.40814 0.40814 0.71676 1.00000
  O2 O 0.59186 0.59186 0.28324 1.00000
  O3 O 0.26231 0.26231 0.68315 1.00000
  O4 O 0.73769 0.73769 0.31685 1.00000
  O5 O 0.56874 0.56874 0.59360 1.00000
  O6 O 0.43126 0.43126 0.40640 1.00000
  O7 O 0.01979 0.01979 0.71782 1.00000
  O8 O 0.98021 0.98021 0.28218 1.00000
  O9 O 0.18581 0.18581 0.50966 1.00000
  O10 O 0.81419 0.81419 0.49034 1.00000
  O11 O 0.78486 0.78486 0.78399 1.00000
  O12 O 0.21514 0.21514 0.21601 1.00000
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