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Al3In3SiTe8

Alexandria ALEX

Alex-ID: agm011662572 · Space group: C2 (#5)

Basic Information

Formula
Al3In3SiTe8
Alex-ID
agm011662572
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
496.13
ų
Cell a
6.9248
Å
Cell b
6.9248
Å
Cell c
10.8739
Å
α angle
81.15
°
β angle
81.15
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In3SiTe8
Al
3.00 · 20.0%
In
3.00 · 20.0%
Si
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-54.2966
eV
Raw total energy
-54.2966
eV

Electronic Structure

Indirect band gap
0.8237
eV
Direct band gap
0.8287
eV
DOS at Fermi level
-0.0499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_22_spg5

Decomposition

In7Te10 Al2Te3 InTe Si

Computed at

2024-05-09 09:18:56.930899

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: agm011662572).

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 agm011662572
data_agm011662572
_cell_length_a     6.92483
_cell_length_b     6.92483
_cell_length_c     10.87389
_cell_angle_alpha  81.15401
_cell_angle_beta   81.15401
_cell_angle_gamma  75.95478
_cell_volume       496.13000
_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 0.18347 0.11248 0.73128 1.00000
  Al2 Al 0.88752 0.81653 0.26872 1.00000
  Al3 Al 0.14353 0.85647 0.00000 1.00000
  In1 In 0.65758 0.34242 0.00000 1.00000
  In2 In 0.35641 0.12752 0.25541 1.00000
  In3 In 0.87248 0.64359 0.74459 1.00000
  Si1 Si 0.66382 0.33618 0.50000 1.00000
  Te1 Te 0.75715 0.83662 0.04903 1.00000
  Te2 Te 0.28832 0.33500 0.52434 1.00000
  Te3 Te 0.27347 0.67517 0.21418 1.00000
  Te4 Te 0.78702 0.14884 0.70519 1.00000
  Te5 Te 0.16338 0.24285 0.95097 1.00000
  Te6 Te 0.66500 0.71168 0.47566 1.00000
  Te7 Te 0.85116 0.21298 0.29481 1.00000
  Te8 Te 0.32483 0.72653 0.78582 1.00000
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