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Sb3Se2ClO8

Alexandria ALEX

Alex-ID: agm005261589 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sb3Se2ClO8
Alex-ID
agm005261589
Elements
4
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
657.64
ų
Cell a
7.2062
Å
Cell b
8.5344
Å
Cell c
10.6931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3Se2ClO8
Sb
6.00 · 21.4%
Se
4.00 · 14.3%
Cl
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
-1.2332
eV/atom
Corrected total energy
-155.0646
eV
Raw total energy
-143.8280
eV

Electronic Structure

Indirect band gap
0.5351
eV
Direct band gap
0.5403
eV
DOS at Fermi level
-0.2223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_122_spg59

Decomposition

SbCl3 SeO2 SbO2 Se

Computed at

2023-05-12 04:37:22.367311

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: agm005261589).

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 agm005261589
data_agm005261589
_cell_length_a     7.20622
_cell_length_b     8.53442
_cell_length_c     10.69315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.63803
_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 0.25000 0.00000 0.75000 1.00000
  Sb2 Sb 0.25000 0.00000 0.25000 1.00000
  Sb3 Sb 0.75000 0.00000 0.75000 1.00000
  Sb4 Sb 0.50000 0.21648 0.50000 1.00000
  Sb5 Sb 0.00000 0.78352 0.00000 1.00000
  Sb6 Sb 0.75000 0.00000 0.25000 1.00000
  Se1 Se 0.50000 0.35608 0.80732 1.00000
  Se2 Se 0.00000 0.64392 0.69268 1.00000
  Se3 Se 0.50000 0.35608 0.19268 1.00000
  Se4 Se 0.00000 0.64392 0.30732 1.00000
  Cl1 Cl 0.00000 0.10940 0.50000 1.00000
  Cl2 Cl 0.50000 0.89060 0.00000 1.00000
  O1 O 0.00000 0.96954 0.85963 1.00000
  O2 O 0.00000 0.60695 0.85375 1.00000
  O3 O 0.50000 0.39305 0.35375 1.00000
  O4 O 0.30810 0.23380 0.82536 1.00000
  O5 O 0.19190 0.76620 0.32536 1.00000
  O6 O 0.80810 0.76620 0.32536 1.00000
  O7 O 0.50000 0.03046 0.64037 1.00000
  O8 O 0.69190 0.23380 0.82536 1.00000
  O9 O 0.69190 0.23380 0.17464 1.00000
  O10 O 0.80810 0.76620 0.67464 1.00000
  O11 O 0.00000 0.96954 0.14037 1.00000
  O12 O 0.50000 0.03046 0.35963 1.00000
  O13 O 0.19190 0.76620 0.67464 1.00000
  O14 O 0.30810 0.23380 0.17464 1.00000
  O15 O 0.50000 0.39305 0.64625 1.00000
  O16 O 0.00000 0.60695 0.14625 1.00000
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