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La4SiI5

Alexandria ALEX

Alex-ID: agm013013368 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4SiI5
Alex-ID
agm013013368
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
428.36
ų
Cell a
10.7701
Å
Cell b
10.7701
Å
Cell c
9.1447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SiI5
La
4.00 · 40.0%
Si
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.2789
eV/atom
Corrected total energy
-45.6720
eV
Raw total energy
-45.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_171_spg12

Decomposition

La4SiI5

Computed at

2024-09-13 13:04:25.716965

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: agm013013368).

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 agm013013368
data_agm013013368
_cell_length_a     10.77012
_cell_length_b     10.77012
_cell_length_c     9.14475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.18210
_cell_volume       428.36375
_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 0.63489 0.36511 0.50000 1.00000
  La2 La 0.00000 0.00000 0.71779 1.00000
  La3 La 0.36511 0.63489 0.50000 1.00000
  La4 La 0.00000 0.00000 0.28221 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  I1 I 0.15771 0.84229 0.75319 1.00000
  I2 I 0.15771 0.84229 0.24681 1.00000
  I3 I 0.84229 0.15771 0.75319 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.84229 0.15771 0.24681 1.00000
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