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AlTeS4

Alexandria ALEX

Alex-ID: agm005747751 · Space group: C2/m (#12)

Basic Information

Formula
AlTeS4
Alex-ID
agm005747751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.48
ų
Cell a
3.5662
Å
Cell b
6.1960
Å
Cell c
13.5568
Å
α angle
96.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTeS4
Al
2.00 · 16.7%
Te
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.7569
eV/atom
Corrected total energy
-55.8763
eV
Raw total energy
-50.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_593_spg12

Decomposition

TeS2 Te3S13 Al2S3

Computed at

2023-07-27 03:04:03.684059

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: agm005747751).

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 agm005747751
data_agm005747751
_cell_length_a     3.56624
_cell_length_b     6.19597
_cell_length_c     13.55676
_cell_angle_alpha  96.74828
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.47907
_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 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.66077 0.38892 1.00000
  S2 S 0.00000 0.33923 0.11108 1.00000
  S3 S 0.50000 0.33923 0.61108 1.00000
  S4 S 1.00000 0.66077 0.88892 1.00000
  S5 S 0.00044 0.12421 0.39690 1.00000
  S6 S 0.50044 0.87579 0.10310 1.00000
  S7 S 0.99956 0.87579 0.60310 1.00000
  S8 S 0.49956 0.12421 0.89690 1.00000
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