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La2Si2Sn3

Alexandria ALEX

Alex-ID: agm009579684 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Si2Sn3
Alex-ID
agm009579684
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.32
ų
Cell a
6.1725
Å
Cell b
6.1725
Å
Cell c
7.0981
Å
α angle
82.56
°
β angle
82.56
°
γ angle
41.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Si2Sn3
La
2.00 · 28.6%
Si
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-36.4122
eV
Raw total energy
-36.4122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.5167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

LaSi2 LaSn3

Computed at

2024-03-08 00:26:42.021925

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: agm009579684).

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 agm009579684
data_agm009579684
_cell_length_a     6.17246
_cell_length_b     6.17246
_cell_length_c     7.09810
_cell_angle_alpha  82.56117
_cell_angle_beta   82.56117
_cell_angle_gamma  41.74380
_cell_volume       178.31736
_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 0.62622 0.62622 0.68089 1.00000
  La2 La 0.37378 0.37378 0.31911 1.00000
  Si1 Si 0.08624 0.08624 0.38701 1.00000
  Si2 Si 0.91376 0.91376 0.61299 1.00000
  Sn1 Sn 0.32374 0.32374 0.83765 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.67626 0.67626 0.16235 1.00000
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