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LiOs2

Alexandria ALEX

Alex-ID: agm005482349 · Space group: Cm (#8)

Basic Information

Formula
LiOs2
Alex-ID
agm005482349
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.40
ų
Cell a
5.3000
Å
Cell b
5.3000
Å
Cell c
6.4966
Å
α angle
71.89
°
β angle
71.89
°
γ angle
29.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiOs2
Li
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
0.2305
eV/atom
Corrected total energy
-47.3639
eV
Raw total energy
-47.3639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0930
eV
DOS at Fermi level
4.0581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Os Li

Computed at

2023-03-21 10:32:43.869907

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: agm005482349).

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 agm005482349
data_agm005482349
_cell_length_a     5.30004
_cell_length_b     5.30004
_cell_length_c     6.49660
_cell_angle_alpha  71.88894
_cell_angle_beta   71.88894
_cell_angle_gamma  29.61699
_cell_volume       85.39822
_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 0.98650 0.98650 0.01045 1.00000
  Li2 Li 0.34267 0.34267 0.35148 1.00000
  Os1 Os 0.66243 0.66243 0.66130 1.00000
  Os2 Os 0.62575 0.62575 0.26838 1.00000
  Os3 Os 0.95659 0.95659 0.62522 1.00000
  Os4 Os 0.25939 0.25939 0.91650 1.00000
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