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SbOs2

Alexandria ALEX

Alex-ID: agm005467530 · Space group: C2/m (#12)

Basic Information

Formula
SbOs2
Alex-ID
agm005467530
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.70
ų
Cell a
5.5749
Å
Cell b
5.5749
Å
Cell c
6.6145
Å
α angle
71.35
°
β angle
71.35
°
γ angle
30.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbOs2
Sb
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5551
eV/atom
Formation energy
0.5459
eV/atom
Corrected total energy
-49.8884
eV
Raw total energy
-49.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
4.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2515_spg8

Decomposition

Sb2Os Os

Computed at

2023-03-21 19:34:34.987266

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: agm005467530).

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 agm005467530
data_agm005467530
_cell_length_a     5.57485
_cell_length_b     5.57485
_cell_length_c     6.61452
_cell_angle_alpha  71.35197
_cell_angle_beta   71.35197
_cell_angle_gamma  30.93829
_cell_volume       99.70152
_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 0.81696 0.81696 0.15519 1.00000
  Sb2 Sb 0.18304 0.18304 0.84481 1.00000
  Os1 Os 0.44452 0.44452 0.80222 1.00000
  Os2 Os 0.12812 0.12812 0.48958 1.00000
  Os3 Os 0.87188 0.87188 0.51042 1.00000
  Os4 Os 0.55548 0.55548 0.19778 1.00000
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