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OsS5

Alexandria ALEX

Alex-ID: agm005546478 · Space group: P2_1/m (#11)

Basic Information

Formula
OsS5
Alex-ID
agm005546478
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
305.59
ų
Cell a
6.5361
Å
Cell b
7.2781
Å
Cell c
9.8596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsS5
Os
2.00 · 16.7%
S
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-69.2785
eV
Raw total energy
-62.6439
eV

Electronic Structure

Indirect band gap
0.0094
eV
Direct band gap
0.0094
eV
DOS at Fermi level
1.8794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_710_spg11

Decomposition

OsS8 OsS2

Computed at

2023-05-29 07:32:45.570908

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: agm005546478).

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 agm005546478
data_agm005546478
_cell_length_a     6.53614
_cell_length_b     7.27809
_cell_length_c     9.85962
_cell_angle_alpha  89.99967
_cell_angle_beta   90.00034
_cell_angle_gamma  139.34190
_cell_volume       305.59265
_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 0.74099 0.53809 0.25000 1.00000
  Os2 Os 0.25901 0.46191 0.75000 1.00000
  S1 S 0.51380 0.11063 0.25000 1.00000
  S2 S 0.48620 0.88937 0.75000 1.00000
  S3 S 0.14984 0.82950 0.40317 1.00000
  S4 S 0.85016 0.17050 0.90317 1.00000
  S5 S 0.85016 0.17050 0.59683 1.00000
  S6 S 0.14984 0.82950 0.09683 1.00000
  S7 S 0.58637 0.54840 0.59429 1.00000
  S8 S 0.41363 0.45160 0.09429 1.00000
  S9 S 0.41363 0.45160 0.40571 1.00000
  S10 S 0.58637 0.54840 0.90571 1.00000
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