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SbOsSe

Alexandria ALEX

Alex-ID: agm005653836 · Space group: Fdd2 (#43)

Basic Information

Formula
SbOsSe
Alex-ID
agm005653836
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
254.73
ų
Cell a
6.5213
Å
Cell b
6.5213
Å
Cell c
7.3919
Å
α angle
106.83
°
β angle
106.83
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbOsSe
Sb
4.00 · 33.3%
Os
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-74.8081
eV
Raw total energy
-74.8081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
6.6331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10145_spg43

Decomposition

SbOsSe

Computed at

2023-06-18 10:41:16.480146

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: agm005653836).

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 agm005653836
data_agm005653836
_cell_length_a     6.52129
_cell_length_b     6.52130
_cell_length_c     7.39189
_cell_angle_alpha  106.82764
_cell_angle_beta   106.82759
_cell_angle_gamma  110.10361
_cell_volume       254.73294
_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 0.13763 0.44001 0.64911 1.00000
  Sb2 Sb 0.19001 0.38763 0.14911 1.00000
  Sb3 Sb 0.23851 0.04089 0.85089 1.00000
  Sb4 Sb 0.79089 0.48851 0.35089 1.00000
  Os1 Os 0.94432 0.96039 0.47784 1.00000
  Os2 Os 0.21648 0.73255 0.02216 1.00000
  Os3 Os 0.48255 0.46648 0.52216 1.00000
  Os4 Os 0.71039 0.19432 0.97784 1.00000
  Se1 Se 0.66391 0.88995 0.13154 1.00000
  Se2 Se 0.28237 0.00841 0.36846 1.00000
  Se3 Se 0.63995 0.91391 0.63154 1.00000
  Se4 Se 0.75841 0.53237 0.86846 1.00000
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