Navigation

HEAS Data Platform · Materials Science Database

Al2S3

Alexandria ALEX

Alex-ID: agm002195437 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al2S3
Alex-ID
agm002195437
Elements
2
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
214.74
ų
Cell a
3.6104
Å
Cell b
5.9023
Å
Cell c
10.2423
Å
α angle
90.00
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2S3
S
6.00 · 60.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.4569
eV/atom
Corrected total energy
-54.3159
eV
Raw total energy
-50.3352
eV

Electronic Structure

Indirect band gap
3.0299
eV
Direct band gap
3.2106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_54_spg36

Decomposition

Al2S3

Computed at

2018-07-09 02:31:50

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: agm002195437).

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 agm002195437
data_agm002195437
_cell_length_a     3.61042
_cell_length_b     5.90235
_cell_length_c     10.24225
_cell_angle_alpha  90.00000
_cell_angle_beta   100.30540
_cell_angle_gamma  90.00000
_cell_volume       214.74078
_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
  S1 S 0.87957 0.68126 0.75532 1.00000
  S2 S 0.12043 0.18126 0.24468 1.00000
  S3 S 0.57793 0.71907 0.16117 1.00000
  S4 S 0.42207 0.21907 0.83883 1.00000
  S5 S 0.77331 0.25629 0.54581 1.00000
  S6 S 0.22669 0.75629 0.45419 1.00000
  Al1 Al 0.32612 0.49115 0.64995 1.00000
  Al2 Al 0.67388 0.99115 0.35005 1.00000
  Al3 Al 0.87334 0.05813 0.74279 1.00000
  Al4 Al 0.12666 0.55813 0.25721 1.00000
Get direct link