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OsSeS

Alexandria ALEX

Alex-ID: agm005653750 · Space group: Fdd2 (#43)

Basic Information

Formula
OsSeS
Alex-ID
agm005653750
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
209.41
ų
Cell a
6.0692
Å
Cell b
6.0692
Å
Cell c
6.9490
Å
α angle
109.31
°
β angle
109.31
°
γ angle
104.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsSeS
Os
4.00 · 33.3%
Se
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.4376
eV/atom
Corrected total energy
-80.6426
eV
Raw total energy
-77.9888
eV

Electronic Structure

Indirect band gap
0.1592
eV
Direct band gap
0.4904
eV
DOS at Fermi level
2.1419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_497_spg43

Decomposition

OsSe2 OsS2

Computed at

2023-06-18 12:13:54.035827

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: agm005653750).

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 agm005653750
data_agm005653750
_cell_length_a     6.06924
_cell_length_b     6.06924
_cell_length_c     6.94902
_cell_angle_alpha  109.30985
_cell_angle_beta   109.30984
_cell_angle_gamma  104.05058
_cell_volume       209.40777
_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 0.97513 0.96364 0.51309 1.00000
  Os2 Os 0.21204 0.70055 0.98691 1.00000
  Os3 Os 0.45055 0.46204 0.48691 1.00000
  Os4 Os 0.71364 0.22513 0.01309 1.00000
  Se1 Se 0.67586 0.88622 0.13349 1.00000
  Se2 Se 0.29237 0.00273 0.36651 1.00000
  Se3 Se 0.63622 0.92586 0.63349 1.00000
  Se4 Se 0.75273 0.54237 0.86651 1.00000
  S1 S 0.13547 0.41223 0.62426 1.00000
  S2 S 0.16223 0.38547 0.12426 1.00000
  S3 S 0.26121 0.03797 0.87574 1.00000
  S4 S 0.78797 0.51121 0.37574 1.00000
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