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Sb2H6Os

Alexandria ALEX

Alex-ID: agm005778607 · Space group: C2/m (#12)

Basic Information

Formula
Sb2H6Os
Alex-ID
agm005778607
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.86
ų
Cell a
7.6537
Å
Cell b
4.2156
Å
Cell c
7.4703
Å
α angle
90.00
°
β angle
108.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2H6Os
Sb
4.00 · 22.2%
H
12.00 · 66.7%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
0.1827
eV/atom
Corrected total energy
-74.5373
eV
Raw total energy
-74.5373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3302
eV
DOS at Fermi level
4.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2586_spg12

Decomposition

SbH3 Os

Computed at

2023-07-07 09:29:03.572951

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: agm005778607).

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 agm005778607
data_agm005778607
_cell_length_a     7.65371
_cell_length_b     4.21565
_cell_length_c     7.47028
_cell_angle_alpha  90.00000
_cell_angle_beta   108.28892
_cell_angle_gamma  90.00000
_cell_volume       228.85565
_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 0.92597 0.50000 0.70744 1.00000
  Sb2 Sb 0.57403 0.00000 0.79256 1.00000
  Sb3 Sb 0.42597 1.00000 0.20744 1.00000
  Sb4 Sb 0.07403 0.50000 0.29256 1.00000
  H1 H 0.90887 0.00000 0.25969 1.00000
  H2 H 0.80210 0.78395 0.48062 1.00000
  H3 H 0.69790 0.71604 0.01938 1.00000
  H4 H 0.80210 0.21604 0.48062 1.00000
  H5 H 0.69790 0.28395 0.01938 1.00000
  H6 H 0.59113 0.50000 0.24031 1.00000
  H7 H 0.09113 1.00000 0.74031 1.00000
  H8 H 0.19790 0.21605 0.51938 1.00000
  H9 H 0.30210 0.28396 0.98062 1.00000
  H10 H 0.19790 0.78396 0.51938 1.00000
  H11 H 0.30210 0.71605 0.98062 1.00000
  H12 H 0.40887 0.50000 0.75969 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
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