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Li5Os

Alexandria ALEX

Alex-ID: agm005457555 · Space group: Amm2 (#38)

Basic Information

Formula
Li5Os
Alex-ID
agm005457555
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
92.48
ų
Cell a
7.9286
Å
Cell b
7.9286
Å
Cell c
4.6363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Os
Li
5.00 · 83.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.1415
eV/atom
Corrected total energy
-19.9498
eV
Raw total energy
-19.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Os Li

Computed at

2023-03-21 09:56:06.825161

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: agm005457555).

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 agm005457555
data_agm005457555
_cell_length_a     7.92862
_cell_length_b     7.92862
_cell_length_c     4.63630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.49939
_cell_volume       92.48177
_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 0.01960 0.98040 0.00000 1.00000
  Li2 Li 0.33992 0.66008 0.00000 1.00000
  Li3 Li 0.66202 0.33798 0.00000 1.00000
  Li4 Li 0.45128 0.54872 0.50000 1.00000
  Li5 Li 0.75544 0.24456 0.50000 1.00000
  Os1 Os 0.10507 0.89493 0.50000 1.00000
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