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LiAs4Os

Alexandria ALEX

Alex-ID: agm005457564 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
LiAs4Os
Alex-ID
agm005457564
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
111.89
ų
Cell a
5.4089
Å
Cell b
5.4089
Å
Cell c
5.4089
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAs4Os
Li
1.00 · 16.7%
As
4.00 · 66.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0514
eV/atom
Formation energy
0.7758
eV/atom
Corrected total energy
-27.0866
eV
Raw total energy
-27.0866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8286
Total magnetisation
1.5605
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Li3As7 As2Os Li2As

Computed at

2023-03-21 09:59:16.030905

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: agm005457564).

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 agm005457564
data_agm005457564
_cell_length_a     5.40886
_cell_length_b     5.40886
_cell_length_c     5.40886
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       111.89264
_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 0.75000 0.75000 0.75000 1.00000
  As1 As 0.87546 0.37485 0.37485 1.00000
  As2 As 0.37485 0.37485 0.87546 1.00000
  As3 As 0.37485 0.87546 0.37485 1.00000
  As4 As 0.37485 0.37485 0.37485 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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