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LaSi2

Alexandria ALEX

Alex-ID: agm003201004 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaSi2
Alex-ID
agm003201004
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
130.28
ų
Cell a
7.5776
Å
Cell b
7.5776
Å
Cell c
7.5776
Å
α angle
146.75
°
β angle
146.75
°
γ angle
47.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi2
La
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6699
eV/atom
Corrected total energy
-35.5662
eV
Raw total energy
-35.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.1321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

LaSi2

Computed at

2021-12-03 05:23:25.917857

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: agm003201004).

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 agm003201004
data_agm003201004
_cell_length_a     7.57757
_cell_length_b     7.57757
_cell_length_c     7.57757
_cell_angle_alpha  146.75025
_cell_angle_beta   146.75025
_cell_angle_gamma  47.73373
_cell_volume       130.27958
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.16498 0.66498 0.50000 1.00000
  Si2 Si 0.58502 0.58502 0.00000 1.00000
  Si3 Si 0.33502 0.83502 0.50000 1.00000
  Si4 Si 0.41498 0.41498 0.00000 1.00000
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