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LaSi

Alexandria ALEX

Alex-ID: agm005451568 · Space group: Cm (#8)

Basic Information

Formula
LaSi
Alex-ID
agm005451568
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.63
ų
Cell a
6.1500
Å
Cell b
6.1500
Å
Cell c
6.7781
Å
α angle
73.60
°
β angle
73.60
°
γ angle
38.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi
La
3.00 · 50.0%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
-0.3889
eV/atom
Corrected total energy
-33.3849
eV
Raw total energy
-33.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_47_spg8

Decomposition

LaSi

Computed at

2023-03-21 23:17:10.828270

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: agm005451568).

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 agm005451568
data_agm005451568
_cell_length_a     6.14998
_cell_length_b     6.14998
_cell_length_c     6.77812
_cell_angle_alpha  73.59990
_cell_angle_beta   73.59990
_cell_angle_gamma  37.99811
_cell_volume       150.62607
_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 0.36179 0.36179 0.36644 1.00000
  La2 La 0.61750 0.61750 0.77811 1.00000
  La3 La 0.64331 0.64331 0.23938 1.00000
  Si1 Si 0.90995 0.90995 0.98008 1.00000
  Si2 Si 0.99128 0.99128 0.57572 1.00000
  Si3 Si 0.30951 0.30951 0.89360 1.00000
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