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Os3Cl

Alexandria ALEX

Alex-ID: agm005494755 · Space group: Cmcm (#63)

Basic Information

Formula
Os3Cl
Alex-ID
agm005494755
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.04
ų
Cell a
5.4796
Å
Cell b
5.4796
Å
Cell c
4.5945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Cl
Os
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0320
eV/atom
Formation energy
0.7633
eV/atom
Corrected total energy
-63.7801
eV
Raw total energy
-63.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.0941
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3_1697_spg63

Decomposition

OsCl4 Os

Computed at

2023-03-18 18:02:32.187622

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: agm005494755).

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 agm005494755
data_agm005494755
_cell_length_a     5.47962
_cell_length_b     5.47962
_cell_length_c     4.59446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.22140
_cell_volume       131.03689
_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 0.91015 0.08985 0.75000 1.00000
  Os2 Os 0.08985 0.91015 0.25000 1.00000
  Os3 Os 0.99666 0.61625 0.75000 1.00000
  Os4 Os 0.00334 0.38375 0.25000 1.00000
  Os5 Os 0.38375 0.00334 0.75000 1.00000
  Os6 Os 0.61625 0.99666 0.25000 1.00000
  Cl1 Cl 0.44358 0.55642 0.25000 1.00000
  Cl2 Cl 0.55642 0.44358 0.75000 1.00000
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