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LaSi2

Alexandria ALEX

Alex-ID: agm005462644 · Space group: Pnnm (#58)

Basic Information

Formula
LaSi2
Alex-ID
agm005462644
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
154.44
ų
Cell a
3.6905
Å
Cell b
5.7589
Å
Cell c
7.2667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.5758
eV/atom
Formation energy
-0.0941
eV/atom
Corrected total energy
-32.1115
eV
Raw total energy
-32.1115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8259
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2_377_spg58

Decomposition

LaSi2

Computed at

2023-03-21 22:25:25.102839

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: agm005462644).

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 agm005462644
data_agm005462644
_cell_length_a     3.69049
_cell_length_b     5.75894
_cell_length_c     7.26670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.44162
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.74690 0.00000 0.39730 1.00000
  Si2 Si 0.25310 0.00000 0.60270 1.00000
  Si3 Si 0.24690 0.50000 0.10270 1.00000
  Si4 Si 0.75310 0.50000 0.89730 1.00000
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