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Sb6SeO8

Alexandria ALEX

Alex-ID: agm072948940 · Space group: P-1 (#2)

Basic Information

Formula
Sb6SeO8
Alex-ID
agm072948940
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.31
ų
Cell a
7.2297
Å
Cell b
7.1833
Å
Cell c
8.8583
Å
α angle
79.62
°
β angle
78.60
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb6SeO8
Sb
6.00 · 40.0%
Se
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-1.4979
eV/atom
Corrected total energy
-90.3595
eV
Raw total energy
-84.7412
eV

Electronic Structure

Indirect band gap
1.5190
eV
Direct band gap
1.6901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1109_spg2

Decomposition

Sb2O3 Sb2Se3

Computed at

2024-10-07 02:00:42.736964

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: agm072948940).

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 agm072948940
data_agm072948940
_cell_length_a     7.22971
_cell_length_b     7.18335
_cell_length_c     8.85833
_cell_angle_alpha  79.61572
_cell_angle_beta   78.60367
_cell_angle_gamma  67.65976
_cell_volume       414.31104
_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 0.97469 0.82963 0.76580 1.00000
  Sb2 Sb 0.91370 0.37888 0.65488 1.00000
  Sb3 Sb 0.41923 0.76627 0.46814 1.00000
  Sb4 Sb 0.02531 0.17037 0.23420 1.00000
  Sb5 Sb 0.08630 0.62112 0.34512 1.00000
  Sb6 Sb 0.58077 0.23373 0.53186 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25640 0.79987 0.67328 1.00000
  O2 O 0.74360 0.20013 0.32672 1.00000
  O3 O 0.07760 0.31971 0.44618 1.00000
  O4 O 0.36280 0.52480 0.42179 1.00000
  O5 O 0.84366 0.10280 0.64829 1.00000
  O6 O 0.92240 0.68029 0.55382 1.00000
  O7 O 0.63720 0.47520 0.57821 1.00000
  O8 O 0.15634 0.89720 0.35171 1.00000
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