Navigation

HEAS Data Platform · Materials Science Database

Li4Os5

Alexandria ALEX

Alex-ID: agm005502343 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4Os5
Alex-ID
agm005502343
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.44
ų
Cell a
6.8450
Å
Cell b
6.8450
Å
Cell c
6.8450
Å
α angle
92.39
°
β angle
92.39
°
γ angle
156.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Os5
Li
4.00 · 44.4%
Os
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3475
eV/atom
Formation energy
0.3475
eV/atom
Corrected total energy
-60.6762
eV
Raw total energy
-60.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.8165
Total magnetisation
0.1677
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Os Li

Computed at

2023-03-19 13:28:47.340203

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: agm005502343).

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 agm005502343
data_agm005502343
_cell_length_a     6.84502
_cell_length_b     6.84502
_cell_length_c     6.84502
_cell_angle_alpha  92.38654
_cell_angle_beta   92.38654
_cell_angle_gamma  156.45093
_cell_volume       125.44203
_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 0.32687 0.00000 0.32687 1.00000
  Li2 Li 0.67313 0.00000 0.67313 1.00000
  Li3 Li 0.00000 0.67313 0.67313 1.00000
  Li4 Li 0.00000 0.32687 0.32687 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.33029 0.66971 0.00000 1.00000
  Os3 Os 0.66971 0.33029 0.00000 1.00000
  Os4 Os 0.66971 0.66971 0.33941 1.00000
  Os5 Os 0.33029 0.33029 0.66059 1.00000
Get direct link