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La2InSi

Alexandria ALEX

Alex-ID: agm005777630 · Space group: Amm2 (#38)

Basic Information

Formula
La2InSi
Alex-ID
agm005777630
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
232.32
ų
Cell a
4.6643
Å
Cell b
7.0736
Å
Cell c
7.4177
Å
α angle
90.00
°
β angle
108.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InSi
La
4.00 · 50.0%
In
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.5875
eV/atom
Corrected total energy
-40.7954
eV
Raw total energy
-40.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.4098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_957_spg63

Decomposition

LaIn LaSi

Computed at

2023-07-13 12:43:19.756240

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: agm005777630).

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 agm005777630
data_agm005777630
_cell_length_a     4.66428
_cell_length_b     7.07358
_cell_length_c     7.41773
_cell_angle_alpha  90.00000
_cell_angle_beta   108.32465
_cell_angle_gamma  90.00000
_cell_volume       232.32425
_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 0.76390 0.00000 0.52780 1.00000
  La2 La 0.66405 0.50000 0.32810 1.00000
  La3 La 0.92234 0.50000 0.84468 1.00000
  La4 La 0.46880 0.00000 0.93760 1.00000
  In1 In 0.10721 0.20186 0.21441 1.00000
  In2 In 0.10721 0.79814 0.21441 1.00000
  Si1 Si 0.30128 0.67910 0.60257 1.00000
  Si2 Si 0.30128 0.32090 0.60257 1.00000
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