Navigation

HEAS Data Platform · Materials Science Database

LiOsCl5

Alexandria ALEX

Alex-ID: agm005755087 · Space group: C2/c (#15)

Basic Information

Formula
LiOsCl5
Alex-ID
agm005755087
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.13
ų
Cell a
7.4935
Å
Cell b
7.4935
Å
Cell c
8.7760
Å
α angle
73.63
°
β angle
73.63
°
γ angle
52.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiOsCl5
Li
2.00 · 14.3%
Os
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-1.1515
eV/atom
Corrected total energy
-54.9467
eV
Raw total energy
-54.9467
eV

Electronic Structure

Indirect band gap
0.2585
eV
Direct band gap
0.2900
eV
DOS at Fermi level
2.5308
Total magnetisation
4.0192
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

LiOsCl6 Os LiCl

Computed at

2023-07-14 08:45:44.641443

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: agm005755087).

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 agm005755087
data_agm005755087
_cell_length_a     7.49353
_cell_length_b     7.49353
_cell_length_c     8.77597
_cell_angle_alpha  73.62581
_cell_angle_beta   73.62581
_cell_angle_gamma  52.49731
_cell_volume       371.13372
_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
  Li1 Li 0.47119 0.52881 0.75000 1.00000
  Li2 Li 0.52881 0.47119 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.31289 0.99891 0.88011 1.00000
  Cl2 Cl 0.39448 0.79330 0.51780 1.00000
  Cl3 Cl 0.99891 0.31289 0.38011 1.00000
  Cl4 Cl 0.85547 0.14453 0.75000 1.00000
  Cl5 Cl 0.20670 0.60552 0.98220 1.00000
  Cl6 Cl 0.79330 0.39448 0.01780 1.00000
  Cl7 Cl 0.14453 0.85547 0.25000 1.00000
  Cl8 Cl 0.00109 0.68711 0.61989 1.00000
  Cl9 Cl 0.60552 0.20670 0.48220 1.00000
  Cl10 Cl 0.68711 0.00109 0.11989 1.00000
Get direct link