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LaSi2

Alexandria ALEX

Alex-ID: agm005451587 · Space group: Imma (#74)

Basic Information

Formula
LaSi2
Alex-ID
agm005451587
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
128.19
ų
Cell a
6.1028
Å
Cell b
6.1028
Å
Cell c
6.1028
Å
α angle
141.28
°
β angle
111.84
°
γ angle
81.24
°

Composition

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

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.4917
eV/atom
Corrected total energy
-34.4971
eV
Raw total energy
-34.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_57_spg74

Decomposition

LaSi2

Computed at

2023-03-21 22:30:22.746056

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: agm005451587).

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 agm005451587
data_agm005451587
_cell_length_a     6.10277
_cell_length_b     6.10277
_cell_length_c     6.10277
_cell_angle_alpha  141.27648
_cell_angle_beta   111.84176
_cell_angle_gamma  81.24451
_cell_volume       128.19429
_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 0.69580 0.44579 0.25000 1.00000
  La2 La 0.30421 0.55420 0.75000 1.00000
  Si1 Si 0.74280 0.18057 0.56223 1.00000
  Si2 Si 0.88167 0.81943 0.06223 1.00000
  Si3 Si 0.11833 0.18057 0.93777 1.00000
  Si4 Si 0.25720 0.81943 0.43777 1.00000
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