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La8Os3CI3

Alexandria ALEX

Alex-ID: agm004701397 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La8Os3CI3
Alex-ID
agm004701397
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.62
ų
Cell a
8.3504
Å
Cell b
8.3537
Å
Cell c
9.6035
Å
α angle
115.79
°
β angle
90.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Os3CI3
La
8.00 · 53.3%
Os
3.00 · 20.0%
C
1.00 · 6.7%
I
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.5417
eV/atom
Corrected total energy
-95.1080
eV
Raw total energy
-95.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.6622
Total magnetisation
0.5146
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

La3C2I3 La2Os2I La3OsI3 La7Os3

Computed at

2023-02-08 12:20:32.672802

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: agm004701397).

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 agm004701397
data_agm004701397
_cell_length_a     8.35041
_cell_length_b     8.35373
_cell_length_c     9.60351
_cell_angle_alpha  115.78849
_cell_angle_beta   90.01716
_cell_angle_gamma  119.99432
_cell_volume       501.62425
_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 0.26935 0.53859 0.30828 1.00000
  La2 La 0.73065 0.46141 0.69172 1.00000
  La3 La 0.78350 0.56671 0.32941 1.00000
  La4 La 0.21650 0.43329 0.67059 1.00000
  La5 La 0.78343 0.04546 0.32903 1.00000
  La6 La 0.21657 0.95454 0.67097 1.00000
  La7 La 0.26249 0.04566 0.32942 1.00000
  La8 La 0.73751 0.95434 0.67058 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
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