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Os5Cl

Alexandria ALEX

Alex-ID: agm005459662 · Space group: Cm (#8)

Basic Information

Formula
Os5Cl
Alex-ID
agm005459662
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.37
ų
Cell a
5.2346
Å
Cell b
5.2346
Å
Cell c
6.5355
Å
α angle
78.34
°
β angle
78.34
°
γ angle
30.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5Cl
Os
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7468
eV/atom
Formation energy
0.5676
eV/atom
Corrected total energy
-53.9969
eV
Raw total energy
-53.9969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_321_spg8

Decomposition

OsCl4 Os

Computed at

2023-03-20 13:51:44.201864

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: agm005459662).

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 agm005459662
data_agm005459662
_cell_length_a     5.23464
_cell_length_b     5.23464
_cell_length_c     6.53552
_cell_angle_alpha  78.33811
_cell_angle_beta   78.33811
_cell_angle_gamma  30.69084
_cell_volume       89.37420
_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 0.32251 0.32251 0.34478 1.00000
  Os2 Os 0.68022 0.68022 0.64923 1.00000
  Os3 Os 0.61719 0.61719 0.26647 1.00000
  Os4 Os 0.95214 0.95214 0.59988 1.00000
  Os5 Os 0.28463 0.28463 0.91912 1.00000
  Cl1 Cl 0.97664 0.97664 0.05386 1.00000
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