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Sn2H6Os

Alexandria ALEX

Alex-ID: agm006558993 · Space group: C2/m (#12)

Basic Information

Formula
Sn2H6Os
Alex-ID
agm006558993
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.26
ų
Cell a
4.4851
Å
Cell b
5.6267
Å
Cell c
4.9363
Å
α angle
80.10
°
β angle
63.29
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2H6Os
Sn
2.00 · 22.2%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
0.0664
eV/atom
Corrected total energy
-38.0764
eV
Raw total energy
-38.0764
eV

Electronic Structure

Indirect band gap
0.2766
eV
Direct band gap
0.4055
eV
DOS at Fermi level
0.1511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_825_spg12

Decomposition

SnH6Os Sn

Computed at

2024-02-28 20:16:02.761628

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: agm006558993).

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 agm006558993
data_agm006558993
_cell_length_a     4.48507
_cell_length_b     5.62673
_cell_length_c     4.93634
_cell_angle_alpha  80.10160
_cell_angle_beta   63.29406
_cell_angle_gamma  89.73527
_cell_volume       109.25523
_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
  Sn1 Sn 0.09908 0.25178 0.30321 1.00000
  Sn2 Sn 0.90092 0.74822 0.69679 1.00000
  H1 H 0.62294 0.28105 0.70653 1.00000
  H2 H 0.32519 0.60018 0.84413 1.00000
  H3 H 0.67481 0.39982 0.15587 1.00000
  H4 H 0.18600 0.27276 0.70330 1.00000
  H5 H 0.81400 0.72724 0.29670 1.00000
  H6 H 0.37706 0.71895 0.29347 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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