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La8SiAs3I4

Alexandria ALEX

Alex-ID: agm004717092 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La8SiAs3I4
Alex-ID
agm004717092
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
524.06
ų
Cell a
8.8384
Å
Cell b
9.2755
Å
Cell c
8.8388
Å
α angle
118.45
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SiAs3I4
La
8.00 · 50.0%
Si
1.00 · 6.3%
As
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3186
eV/atom
Corrected total energy
-86.0899
eV
Raw total energy
-86.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

La6Si2AsI3 La2AsI

Computed at

2023-02-05 10:22:03.844729

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: agm004717092).

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 agm004717092
data_agm004717092
_cell_length_a     8.83841
_cell_length_b     9.27545
_cell_length_c     8.83883
_cell_angle_alpha  118.45110
_cell_angle_beta   119.99841
_cell_angle_gamma  90.00000
_cell_volume       524.05796
_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 0.23108 0.69997 0.96903 1.00000
  La2 La 0.23091 0.69994 0.46183 1.00000
  La3 La 0.26661 0.30001 0.53323 1.00000
  La4 La 0.73796 0.69997 0.96903 1.00000
  La5 La 0.26204 0.30003 0.03097 1.00000
  La6 La 0.73339 0.69999 0.46677 1.00000
  La7 La 0.76909 0.30006 0.53817 1.00000
  La8 La 0.76892 0.30003 0.03097 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 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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