Navigation

HEAS Data Platform · Materials Science Database

OsS3F5

Alexandria ALEX

Alex-ID: agm072818052 · Space group: P1 (#1)

Basic Information

Formula
OsS3F5
Alex-ID
agm072818052
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.72
ų
Cell a
4.0842
Å
Cell b
4.5866
Å
Cell c
9.5452
Å
α angle
102.65
°
β angle
85.93
°
γ angle
107.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsS3F5
Os
1.00 · 11.1%
S
3.00 · 33.3%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-1.5259
eV/atom
Corrected total energy
-44.4476
eV
Raw total energy
-42.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
2.7350
Total magnetisation
2.9814
μB

Additional Information

Prototype ID

AB3C5_1109_spg1

Decomposition

SF4 OsS2 OsF5

Computed at

2024-09-24 08:10:40.276500

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: agm072818052).

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 agm072818052
data_agm072818052
_cell_length_a     4.08424
_cell_length_b     4.58663
_cell_length_c     9.54523
_cell_angle_alpha  102.64871
_cell_angle_beta   85.92611
_cell_angle_gamma  107.13208
_cell_volume       166.72423
_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 0.96513 0.95818 0.94562 1.00000
  S1 S 0.39262 0.71675 0.48150 1.00000
  S2 S 0.58615 0.37812 0.34929 1.00000
  S3 S 0.73012 0.15551 0.49383 1.00000
  F1 F 0.06029 0.05629 0.76044 1.00000
  F2 F 0.46522 0.95852 0.94559 1.00000
  F3 F 0.86796 0.86125 0.13100 1.00000
  F4 F 0.79612 0.53780 0.84804 1.00000
  F5 F 0.13549 0.37863 0.04436 1.00000
Get direct link