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Al2Sn2S5

Alexandria ALEX

Alex-ID: agm005567720 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Al2Sn2S5
Alex-ID
agm005567720
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.87
ų
Cell a
3.6579
Å
Cell b
9.7057
Å
Cell c
8.8265
Å
α angle
57.73
°
β angle
101.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Sn2S5
Al
2.00 · 22.2%
Sn
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-1.0809
eV/atom
Corrected total energy
-45.8620
eV
Raw total energy
-42.5447
eV

Electronic Structure

Indirect band gap
1.1972
eV
Direct band gap
1.7088
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_500_spg12

Decomposition

Al4SnS7 SnS

Computed at

2023-06-02 09:11:31.839328

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: agm005567720).

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 agm005567720
data_agm005567720
_cell_length_a     3.65787
_cell_length_b     9.70571
_cell_length_c     8.82645
_cell_angle_alpha  57.72633
_cell_angle_beta   101.95893
_cell_angle_gamma  90.00001
_cell_volume       256.86746
_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 0.79540 0.34182 0.59080 1.00000
  Al2 Al 0.20460 0.65818 0.40920 1.00000
  Sn1 Sn 0.59897 0.06450 0.19795 1.00000
  Sn2 Sn 0.40103 0.93550 0.80205 1.00000
  S1 S 0.64865 0.59560 0.29730 1.00000
  S2 S 0.35135 0.40440 0.70270 1.00000
  S3 S 0.76962 0.14247 0.53923 1.00000
  S4 S 0.23038 0.85753 0.46077 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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