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Sb4Se3O2

Alexandria ALEX

Alex-ID: agm005657259 · Space group: C2/c (#15)

Basic Information

Formula
Sb4Se3O2
Alex-ID
agm005657259
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.73
ų
Cell a
6.0590
Å
Cell b
9.4834
Å
Cell c
9.4834
Å
α angle
79.29
°
β angle
81.62
°
γ angle
81.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4Se3O2
Sb
8.00 · 44.4%
Se
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-84.8886
eV
Raw total energy
-82.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
3.3222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1231_spg15

Decomposition

Sb2O3 Sb2Se3 Sb

Computed at

2023-06-30 22:03:55.630170

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: agm005657259).

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 agm005657259
data_agm005657259
_cell_length_a     6.05896
_cell_length_b     9.48341
_cell_length_c     9.48344
_cell_angle_alpha  79.28534
_cell_angle_beta   81.61584
_cell_angle_gamma  81.61473
_cell_volume       525.72657
_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 0.43382 0.20970 0.94513 1.00000
  Sb2 Sb 0.06619 0.05487 0.79030 1.00000
  Sb3 Sb 0.56618 0.79030 0.05487 1.00000
  Sb4 Sb 0.93381 0.94513 0.20970 1.00000
  Sb5 Sb 0.84089 0.43669 0.30053 1.00000
  Sb6 Sb 0.65910 0.69947 0.56331 1.00000
  Sb7 Sb 0.15911 0.56331 0.69947 1.00000
  Sb8 Sb 0.34090 0.30053 0.43669 1.00000
  Se1 Se 0.89622 0.20623 0.98654 1.00000
  Se2 Se 0.60379 0.01346 0.79377 1.00000
  Se3 Se 0.10378 0.79377 0.01346 1.00000
  Se4 Se 0.39621 0.98654 0.20623 1.00000
  Se5 Se 0.75000 0.40858 0.59142 1.00000
  Se6 Se 0.25000 0.59142 0.40858 1.00000
  O1 O 0.61572 0.30320 0.28958 1.00000
  O2 O 0.88428 0.71042 0.69680 1.00000
  O3 O 0.38428 0.69680 0.71042 1.00000
  O4 O 0.11572 0.28958 0.30320 1.00000
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