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La8SiOs3I4

Alexandria ALEX

Alex-ID: agm004717153 · Space group: R-3m (#166)

Basic Information

Formula
La8SiOs3I4
Alex-ID
agm004717153
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.35
ų
Cell a
8.6202
Å
Cell b
9.5336
Å
Cell c
8.6201
Å
α angle
116.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SiOs3I4
La
8.00 · 50.0%
Si
1.00 · 6.3%
Os
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.7697
eV/atom
Corrected total energy
-97.0481
eV
Raw total energy
-97.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.2184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

LaSiOs La3SiI3 La3OsI3 La7Os3

Computed at

2022-07-14 08:32:25.143238

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: agm004717153).

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 agm004717153
data_agm004717153
_cell_length_a     8.62019
_cell_length_b     9.53362
_cell_length_c     8.62011
_cell_angle_alpha  116.86620
_cell_angle_beta   120.00028
_cell_angle_gamma  90.00000
_cell_volume       523.35254
_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
  La1 La 0.23535 0.68271 0.94721 1.00000
  La2 La 0.23535 0.68281 0.47070 1.00000
  La3 La 0.26869 0.30604 0.53737 1.00000
  La4 La 0.71186 0.68271 0.94721 1.00000
  La5 La 0.28814 0.31729 0.05279 1.00000
  La6 La 0.73131 0.69396 0.46263 1.00000
  La7 La 0.76465 0.31719 0.52930 1.00000
  La8 La 0.76465 0.31729 0.05279 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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