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Al(SeS3)2

Alexandria ALEX

Alex-ID: agm005673659 · Space group: P-1 (#2)

Basic Information

Formula
Al(SeS3)2
Alex-ID
agm005673659
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.98
ų
Cell a
3.8983
Å
Cell b
11.5384
Å
Cell c
11.6213
Å
α angle
143.20
°
β angle
91.47
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(SeS3)2
Al
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.5383
eV/atom
Corrected total energy
-40.3358
eV
Raw total energy
-36.3550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1794_spg2

Decomposition

SeS7 Al2S3 Se

Computed at

2023-07-06 12:17:49.954631

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: agm005673659).

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 agm005673659
data_agm005673659
_cell_length_a     3.89833
_cell_length_b     11.53839
_cell_length_c     11.62133
_cell_angle_alpha  143.19847
_cell_angle_beta   91.47077
_cell_angle_gamma  111.34479
_cell_volume       239.97578
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.73709 0.26171 0.91753 1.00000
  Se2 Se 0.26291 0.73829 0.08247 1.00000
  S1 S 0.43490 0.82340 0.85456 1.00000
  S2 S 0.56510 0.17660 0.14544 1.00000
  S3 S 0.68208 0.83681 0.38288 1.00000
  S4 S 0.05763 0.40235 0.21778 1.00000
  S5 S 0.31792 0.16319 0.61712 1.00000
  S6 S 0.94237 0.59765 0.78222 1.00000
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