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La3AlSn5

Alexandria ALEX

Alex-ID: agm072616680 · Space group: Cm (#8)

Basic Information

Formula
La3AlSn5
Alex-ID
agm072616680
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.51
ų
Cell a
5.2529
Å
Cell b
6.5703
Å
Cell c
8.1610
Å
α angle
83.04
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3AlSn5
La
3.00 · 33.3%
Al
1.00 · 11.1%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-43.1345
eV
Raw total energy
-43.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1366
eV
DOS at Fermi level
5.5517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1072_spg1

Decomposition

La2Sn3 LaAl3 La2Sn5

Computed at

2024-09-23 15:03:52.658315

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: agm072616680).

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 agm072616680
data_agm072616680
_cell_length_a     5.25294
_cell_length_b     6.57031
_cell_length_c     8.16097
_cell_angle_alpha  83.03547
_cell_angle_beta   108.75301
_cell_angle_gamma  89.99792
_cell_volume       264.51443
_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 0.93769 0.93874 0.54331 1.00000
  La2 La 0.66774 0.22275 0.00212 1.00000
  La3 La 0.39879 0.48451 0.46325 1.00000
  Al1 Al 0.13752 0.94628 0.94184 1.00000
  Sn1 Sn 0.19005 0.52455 0.04631 1.00000
  Sn2 Sn 0.02333 0.36777 0.71239 1.00000
  Sn3 Sn 0.76507 0.69499 0.19710 1.00000
  Sn4 Sn 0.30696 0.04405 0.28146 1.00000
  Sn5 Sn 0.57286 0.77641 0.81217 1.00000
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