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Li3Os4

Alexandria ALEX

Alex-ID: agm005486380 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Os4
Alex-ID
agm005486380
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.07
ų
Cell a
11.4922
Å
Cell b
11.4922
Å
Cell c
11.4922
Å
α angle
165.51
°
β angle
165.51
°
γ angle
20.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Os4
Li
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
0.2284
eV/atom
Corrected total energy
-49.0617
eV
Raw total energy
-49.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Os Li

Computed at

2023-03-17 23:54:21.965046

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: agm005486380).

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 agm005486380
data_agm005486380
_cell_length_a     11.49224
_cell_length_b     11.49224
_cell_length_c     11.49224
_cell_angle_alpha  165.50531
_cell_angle_beta   165.50531
_cell_angle_gamma  20.55401
_cell_volume       95.07046
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.28672 0.28672 0.00000 1.00000
  Li3 Li 0.71328 0.71328 0.00000 1.00000
  Os1 Os 0.13397 0.13397 0.00000 1.00000
  Os2 Os 0.86603 0.86603 0.00000 1.00000
  Os3 Os 0.43477 0.43477 0.00000 1.00000
  Os4 Os 0.56523 0.56523 0.00000 1.00000
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