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OsS5Br3

Alexandria ALEX

Alex-ID: agm072830754 · Space group: P1 (#1)

Basic Information

Formula
OsS5Br3
Alex-ID
agm072830754
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.43
ų
Cell a
3.6827
Å
Cell b
8.2865
Å
Cell c
9.7372
Å
α angle
116.24
°
β angle
97.87
°
γ angle
94.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsS5Br3
Os
1.00 · 11.1%
S
5.00 · 55.6%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
-0.2904
eV/atom
Corrected total energy
-39.4989
eV
Raw total energy
-36.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1542_spg1

Decomposition

SBr OsS2

Computed at

2024-09-24 22:47:43.009697

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: agm072830754).

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 agm072830754
data_agm072830754
_cell_length_a     3.68267
_cell_length_b     8.28649
_cell_length_c     9.73720
_cell_angle_alpha  116.23620
_cell_angle_beta   97.87291
_cell_angle_gamma  94.90349
_cell_volume       260.42941
_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 0.04350 0.12688 0.01235 1.00000
  S1 S 0.48421 0.93289 0.93521 1.00000
  S2 S 0.16620 0.97626 0.75277 1.00000
  S3 S 0.11401 0.06087 0.22461 1.00000
  S4 S 0.11803 0.32256 0.29590 1.00000
  S5 S 0.82649 0.72818 0.59165 1.00000
  Br1 Br 0.90369 0.54205 0.71418 1.00000
  Br2 Br 0.73549 0.95117 0.47234 1.00000
  Br3 Br 0.60838 0.35913 0.00099 1.00000
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