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OsCl

Alexandria ALEX

Alex-ID: agm005494760 · Space group: Pnma (#62)

Basic Information

Formula
OsCl
Alex-ID
agm005494760
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
198.11
ų
Cell a
3.4296
Å
Cell b
5.0776
Å
Cell c
11.3762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsCl
Os
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9276
eV/atom
Formation energy
0.3901
eV/atom
Corrected total energy
-46.8138
eV
Raw total energy
-46.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.8708
Total magnetisation
0.7205
μB

Additional Information

Prototype ID

AB_1919_spg62

Decomposition

OsCl4 Os

Computed at

2023-03-18 18:11:27.234569

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: agm005494760).

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 agm005494760
data_agm005494760
_cell_length_a     3.42961
_cell_length_b     5.07758
_cell_length_c     11.37622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.10674
_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 0.75000 0.34966 0.99162 1.00000
  Os2 Os 0.25000 0.84966 0.50838 1.00000
  Os3 Os 0.75000 0.15034 0.49162 1.00000
  Os4 Os 0.25000 0.65034 0.00838 1.00000
  Cl1 Cl 0.75000 0.97621 0.12490 1.00000
  Cl2 Cl 0.25000 0.47621 0.37510 1.00000
  Cl3 Cl 0.75000 0.52379 0.62490 1.00000
  Cl4 Cl 0.25000 0.02379 0.87510 1.00000
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