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Al2In2S5

Alexandria ALEX

Alex-ID: agm009085071 · Space group: P2_12_12 (#18)

Basic Information

Formula
Al2In2S5
Alex-ID
agm009085071
Elements
3
Sites
18
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
454.38
ų
Cell a
6.4319
Å
Cell b
7.2633
Å
Cell c
9.7263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2In2S5
Al
4.00 · 22.2%
In
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-88.3945
eV
Raw total energy
-81.7599
eV

Electronic Structure

Indirect band gap
1.6809
eV
Direct band gap
1.7152
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2057_spg18

Decomposition

Al7(InS4)3 AlInS3 InS

Computed at

2024-05-09 09:10:40.839782

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: agm009085071).

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 agm009085071
data_agm009085071
_cell_length_a     6.43189
_cell_length_b     7.26329
_cell_length_c     9.72626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.37808
_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 0.92610 0.86385 0.20142 1.00000
  Al2 Al 0.07390 0.86385 0.79858 1.00000
  Al3 Al 0.42610 0.13615 0.29858 1.00000
  Al4 Al 0.57390 0.13615 0.70142 1.00000
  In1 In 0.08205 0.35930 0.63653 1.00000
  In2 In 0.41795 0.64070 0.13653 1.00000
  In3 In 0.91795 0.35930 0.36347 1.00000
  In4 In 0.58205 0.64070 0.86347 1.00000
  S1 S 0.50000 0.27331 0.50000 1.00000
  S2 S 0.00000 0.72669 0.00000 1.00000
  S3 S 0.24051 0.86904 0.31219 1.00000
  S4 S 0.75949 0.86904 0.68781 1.00000
  S5 S 0.72669 0.66016 0.31666 1.00000
  S6 S 0.27331 0.66016 0.68334 1.00000
  S7 S 0.77331 0.33984 0.81666 1.00000
  S8 S 0.22669 0.33984 0.18334 1.00000
  S9 S 0.25949 0.13096 0.81219 1.00000
  S10 S 0.74051 0.13096 0.18781 1.00000
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