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Al2(SnTe)3

Alexandria ALEX

Alex-ID: agm010060367 · Space group: P-1 (#2)

Basic Information

Formula
Al2(SnTe)3
Alex-ID
agm010060367
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
501.75
ų
Cell a
8.3349
Å
Cell b
9.3328
Å
Cell c
8.8783
Å
α angle
69.56
°
β angle
67.25
°
γ angle
52.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(SnTe)3
Al
4.00 · 25.0%
Sn
6.00 · 37.5%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-59.2445
eV
Raw total energy
-59.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
5.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1788_spg2

Decomposition

Al2Te3 Sn

Computed at

2024-03-22 05:09:06.364129

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: agm010060367).

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 agm010060367
data_agm010060367
_cell_length_a     8.33490
_cell_length_b     9.33284
_cell_length_c     8.87829
_cell_angle_alpha  69.55526
_cell_angle_beta   67.25013
_cell_angle_gamma  52.92215
_cell_volume       501.75460
_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
  Al1 Al 0.43219 0.38788 0.12342 1.00000
  Al2 Al 0.59174 0.64056 0.34045 1.00000
  Al3 Al 0.56781 0.61212 0.87658 1.00000
  Al4 Al 0.40826 0.35944 0.65955 1.00000
  Sn1 Sn 0.28943 0.77047 0.17897 1.00000
  Sn2 Sn 0.99146 0.49314 0.72488 1.00000
  Sn3 Sn 0.50044 0.98124 0.78536 1.00000
  Sn4 Sn 0.71057 0.22953 0.82103 1.00000
  Sn5 Sn 0.00854 0.50686 0.27512 1.00000
  Sn6 Sn 0.49956 0.01876 0.21464 1.00000
  Te1 Te 0.62851 0.31818 0.34606 1.00000
  Te2 Te 0.90154 0.79402 0.43241 1.00000
  Te3 Te 0.15005 0.15772 0.06582 1.00000
  Te4 Te 0.37149 0.68182 0.65394 1.00000
  Te5 Te 0.09846 0.20598 0.56759 1.00000
  Te6 Te 0.84995 0.84228 0.93418 1.00000
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