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LaGaSi

Alexandria ALEX

Alex-ID: agm070277652 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LaGaSi
Alex-ID
agm070277652
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
134.64
ų
Cell a
7.8575
Å
Cell b
7.8575
Å
Cell c
7.8575
Å
α angle
148.15
°
β angle
148.15
°
γ angle
45.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGaSi
La
2.00 · 33.3%
Ga
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.7258
eV/atom
Corrected total energy
-31.1144
eV
Raw total energy
-31.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
1.5819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_542_spg12

Decomposition

LaGaSi

Computed at

2024-12-06 06:32:33

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: agm070277652).

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 agm070277652
data_agm070277652
_cell_length_a     7.85745
_cell_length_b     7.85745
_cell_length_c     7.85745
_cell_angle_alpha  148.14957
_cell_angle_beta   148.14957
_cell_angle_gamma  45.66462
_cell_volume       134.64218
_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
  Ga1 Ga 0.33487 0.83487 0.50000 1.00000
  Ga2 Ga 0.16513 0.66513 0.50000 1.00000
  Si1 Si 0.41880 0.41880 0.00000 1.00000
  Si2 Si 0.58120 0.58120 0.00000 1.00000
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