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Al2Te5S12

Alexandria ALEX

Alex-ID: agm005648723 · Space group: P-1 (#2)

Basic Information

Formula
Al2Te5S12
Alex-ID
agm005648723
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
607.82
ų
Cell a
6.8914
Å
Cell b
15.3014
Å
Cell c
6.6642
Å
α angle
117.28
°
β angle
102.77
°
γ angle
80.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Te5S12
Al
2.00 · 10.5%
Te
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-82.1376
eV
Raw total energy
-74.1761
eV

Electronic Structure

Indirect band gap
0.7669
eV
Direct band gap
0.8054
eV
DOS at Fermi level
-0.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_265_spg2

Decomposition

TeS2 Al2S3 Te

Computed at

2023-06-23 03:05:59.002349

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: agm005648723).

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 agm005648723
data_agm005648723
_cell_length_a     6.89145
_cell_length_b     15.30135
_cell_length_c     6.66416
_cell_angle_alpha  117.27802
_cell_angle_beta   102.77474
_cell_angle_gamma  80.91164
_cell_volume       607.81691
_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 0.80226 0.00058 0.99912 1.00000
  Al2 Al 0.19774 0.99942 0.00088 1.00000
  Te1 Te 0.75246 0.59110 0.59373 1.00000
  Te2 Te 0.54153 0.05909 0.29643 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.45847 0.94091 0.70357 1.00000
  Te5 Te 0.24754 0.40890 0.40627 1.00000
  S1 S 0.95602 0.10691 0.95923 1.00000
  S2 S 0.47216 0.76818 0.37002 1.00000
  S3 S 0.95277 0.68382 0.36912 1.00000
  S4 S 0.36452 0.49585 0.22688 1.00000
  S5 S 0.91193 0.40246 0.21430 1.00000
  S6 S 0.72159 0.76013 0.24975 1.00000
  S7 S 0.27841 0.23987 0.75025 1.00000
  S8 S 0.63548 0.50415 0.77312 1.00000
  S9 S 0.08807 0.59754 0.78570 1.00000
  S10 S 0.52784 0.23182 0.62998 1.00000
  S11 S 0.04723 0.31618 0.63088 1.00000
  S12 S 0.04398 0.89309 0.04077 1.00000
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