Navigation

HEAS Data Platform · Materials Science Database

OsCl3

Alexandria ALEX

Alex-ID: agm005494759 · Space group: I4/mmm (#139)

Basic Information

Formula
OsCl3
Alex-ID
agm005494759
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.81
ų
Cell a
12.9574
Å
Cell b
12.9574
Å
Cell c
12.9574
Å
α angle
162.77
°
β angle
162.77
°
γ angle
24.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsCl3
Os
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
1.4064
eV/atom
Formation energy
0.6000
eV/atom
Corrected total energy
-25.1823
eV
Raw total energy
-25.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1193_spg139

Decomposition

OsCl4 Os

Computed at

2023-03-18 17:55:58.998493

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: agm005494759).

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 agm005494759
data_agm005494759
_cell_length_a     12.95735
_cell_length_b     12.95735
_cell_length_c     12.95735
_cell_angle_alpha  162.77043
_cell_angle_beta   162.77043
_cell_angle_gamma  24.45990
_cell_volume       190.81281
_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 0.69353 0.69353 0.00000 1.00000
  Os2 Os 0.30647 0.30647 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.85568 0.85568 0.00000 1.00000
  Cl6 Cl 0.14432 0.14432 0.00000 1.00000
Get direct link