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La6OsS2

Alexandria ALEX

Alex-ID: agm002236701 · Space group: P-62m (#189)

Basic Information

Formula
La6OsS2
Alex-ID
agm002236701
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
239.39
ų
Cell a
3.9551
Å
Cell b
8.3601
Å
Cell c
8.3601
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6OsS2
S
2.00 · 22.2%
Os
1.00 · 11.1%
La
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-0.9913
eV/atom
Corrected total energy
-57.9712
eV
Raw total energy
-56.6443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

La4Os LaS

Computed at

2018-07-08 22:17:37

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: agm002236701).

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 agm002236701
data_agm002236701
_cell_length_a     3.95514
_cell_length_b     8.36008
_cell_length_c     8.36008
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.39404
_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
  S1 S 0.00000 0.66667 0.33333 1.00000
  S2 S 0.00000 0.33333 0.66667 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.74886 0.74886 1.00000
  La2 La 0.00000 0.25114 1.00000 1.00000
  La3 La 0.00000 1.00000 0.25114 1.00000
  La4 La 0.50000 0.42155 0.42155 1.00000
  La5 La 0.50000 0.57845 0.00000 1.00000
  La6 La 0.50000 0.00000 0.57845 1.00000
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