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AlSn

Alexandria ALEX

Alex-ID: agm002052296 · Space group: C2/m (#12)

Basic Information

Formula
AlSn
Alex-ID
agm002052296
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.53
ų
Cell a
3.2872
Å
Cell b
3.2590
Å
Cell c
10.0353
Å
α angle
86.34
°
β angle
89.62
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSn
Sn
2.00 · 50.0%
Al
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-14.9557
eV
Raw total energy
-14.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
1.4123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_247_spg12

Decomposition

Sn Al

Computed at

2021-09-24 22:58:47

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: agm002052296).

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 agm002052296
data_agm002052296
_cell_length_a     3.28723
_cell_length_b     3.25902
_cell_length_c     10.03528
_cell_angle_alpha  86.33514
_cell_angle_beta   89.61628
_cell_angle_gamma  120.30782
_cell_volume       92.53122
_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
  Sn1 Sn 0.03256 0.55404 0.16288 1.00000
  Sn2 Sn 0.96744 0.44596 0.83712 1.00000
  Al1 Al 0.65066 0.80628 0.60131 1.00000
  Al2 Al 0.34934 0.19372 0.39869 1.00000
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