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Li5Al2Sn5

Alexandria ALEX

Alex-ID: agm003373763 · Space group: C2/m (#12)

Basic Information

Formula
Li5Al2Sn5
Alex-ID
agm003373763
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.76
ų
Cell a
4.5742
Å
Cell b
5.7511
Å
Cell c
11.8025
Å
α angle
99.97
°
β angle
90.00
°
γ angle
113.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Al2Sn5
Li
5.00 · 41.7%
Al
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-38.7328
eV
Raw total energy
-38.7328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_80_spg12

Decomposition

LiAl19 Sn LiSn

Computed at

2022-02-08 19:10:20.295517

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: agm003373763).

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 agm003373763
data_agm003373763
_cell_length_a     4.57422
_cell_length_b     5.75108
_cell_length_c     11.80252
_cell_angle_alpha  99.97138
_cell_angle_beta   90.00000
_cell_angle_gamma  113.43342
_cell_volume       279.75815
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.65639 0.31278 0.01462 1.00000
  Li3 Li 0.76206 0.52411 0.38771 1.00000
  Li4 Li 0.23794 0.47589 0.61229 1.00000
  Li5 Li 0.34361 0.68722 0.98538 1.00000
  Al1 Al 0.10304 0.20609 0.80570 1.00000
  Al2 Al 0.89696 0.79391 0.19430 1.00000
  Sn1 Sn 0.08704 0.17407 0.38592 1.00000
  Sn2 Sn 0.75822 0.51645 0.79802 1.00000
  Sn3 Sn 0.24178 0.48355 0.20198 1.00000
  Sn4 Sn 0.91297 0.82593 0.61408 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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