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SnOs2

Alexandria ALEX

Alex-ID: agm002189152 · Space group: Pnma (#62)

Basic Information

Formula
SnOs2
Alex-ID
agm002189152
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
196.13
ų
Cell a
4.3462
Å
Cell b
5.6052
Å
Cell c
8.0511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnOs2
Os
8.00 · 66.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6109
eV/atom
Formation energy
0.6109
eV/atom
Corrected total energy
-98.5180
eV
Raw total energy
-98.5180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
10.2979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Os Sn

Computed at

2018-06-18 01:27:26

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: agm002189152).

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 agm002189152
data_agm002189152
_cell_length_a     4.34617
_cell_length_b     5.60516
_cell_length_c     8.05109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.13222
_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
  Os1 Os 0.25000 0.15378 0.55792 1.00000
  Os2 Os 0.75000 0.47368 0.73260 1.00000
  Os3 Os 0.75000 0.97368 0.76740 1.00000
  Os4 Os 0.75000 0.84622 0.44208 1.00000
  Os5 Os 0.75000 0.34622 0.05792 1.00000
  Os6 Os 0.25000 0.65378 0.94208 1.00000
  Os7 Os 0.25000 0.02632 0.23260 1.00000
  Os8 Os 0.25000 0.52632 0.26740 1.00000
  Sn1 Sn 0.75000 0.82911 0.09899 1.00000
  Sn2 Sn 0.75000 0.32911 0.40101 1.00000
  Sn3 Sn 0.25000 0.17089 0.90101 1.00000
  Sn4 Sn 0.25000 0.67089 0.59899 1.00000
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