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La3(SiI)2

Alexandria ALEX

Alex-ID: agm003304599 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La3(SiI)2
Alex-ID
agm003304599
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.34
ų
Cell a
4.3710
Å
Cell b
7.3604
Å
Cell c
8.4773
Å
α angle
99.78
°
β angle
89.58
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(SiI)2
La
3.00 · 42.9%
Si
2.00 · 28.6%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
-0.8112
eV/atom
Corrected total energy
-34.4070
eV
Raw total energy
-34.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5539
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_238_spg12

Decomposition

La5Si5I3 La3SiI3 LaSi

Computed at

2022-02-03 23:04:58.159356

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: agm003304599).

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 agm003304599
data_agm003304599
_cell_length_a     4.37103
_cell_length_b     7.36041
_cell_length_c     8.47729
_cell_angle_alpha  99.77709
_cell_angle_beta   89.57762
_cell_angle_gamma  105.06706
_cell_volume       259.34111
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.77884 0.53424 0.22871 1.00000
  La3 La 0.22116 0.46576 0.77129 1.00000
  Si1 Si 0.62324 0.26676 0.92162 1.00000
  Si2 Si 0.37676 0.73324 0.07838 1.00000
  I1 I 0.85605 0.75406 0.62340 1.00000
  I2 I 0.14395 0.24594 0.37660 1.00000
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