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La6SnOs2I3

Alexandria ALEX

Alex-ID: agm004635479 · Space group: C2/m (#12)

Basic Information

Formula
La6SnOs2I3
Alex-ID
agm004635479
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.67
ų
Cell a
7.5917
Å
Cell b
7.5917
Å
Cell c
8.5835
Å
α angle
98.60
°
β angle
98.60
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SnOs2I3
La
6.00 · 50.0%
Sn
1.00 · 8.3%
Os
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.8006
eV/atom
Corrected total energy
-70.2850
eV
Raw total energy
-70.2850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3OsI3 La7Os3 La2Os2I La5Sn2Os

Computed at

2022-06-29 20:39:09.422818

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: agm004635479).

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 agm004635479
data_agm004635479
_cell_length_a     7.59173
_cell_length_b     7.59173
_cell_length_c     8.58348
_cell_angle_alpha  98.60318
_cell_angle_beta   98.60318
_cell_angle_gamma  120.02878
_cell_volume       408.66598
_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 0.93745 0.56768 0.80715 1.00000
  La2 La 0.69509 0.69509 0.19135 1.00000
  La3 La 0.06255 0.43232 0.19285 1.00000
  La4 La 0.56768 0.93745 0.80715 1.00000
  La5 La 0.30491 0.30491 0.80865 1.00000
  La6 La 0.43232 0.06255 0.19285 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33289 0.66711 0.00000 1.00000
  Os2 Os 0.66711 0.33289 0.00000 1.00000
  I1 I 0.15965 0.84035 0.50000 1.00000
  I2 I 0.84035 0.15965 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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