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Te4S2I3

Alexandria ALEX

Alex-ID: agm003340950 · Space group: C2/c (#15)

Basic Information

Formula
Te4S2I3
Alex-ID
agm003340950
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
804.10
ų
Cell a
8.3815
Å
Cell b
9.8093
Å
Cell c
9.8093
Å
α angle
91.18
°
β angle
92.98
°
γ angle
92.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4S2I3
Te
8.00 · 44.4%
S
4.00 · 22.2%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-50.7895
eV
Raw total energy
-48.1356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_624_spg15

Decomposition

TeS2 TeI

Computed at

2022-01-30 06:35:52.582937

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: agm003340950).

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 agm003340950
data_agm003340950
_cell_length_a     8.38153
_cell_length_b     9.80934
_cell_length_c     9.80934
_cell_angle_alpha  91.18286
_cell_angle_beta   92.97918
_cell_angle_gamma  92.97919
_cell_volume       804.09859
_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
  Te1 Te 0.37323 0.97319 0.23900 1.00000
  Te2 Te 0.12677 0.76100 0.02681 1.00000
  Te3 Te 0.62677 0.02681 0.76100 1.00000
  Te4 Te 0.87323 0.23900 0.97319 1.00000
  Te5 Te 0.06886 0.23383 0.39730 1.00000
  Te6 Te 0.43114 0.60270 0.76617 1.00000
  Te7 Te 0.93114 0.76617 0.60270 1.00000
  Te8 Te 0.56886 0.39730 0.23383 1.00000
  S1 S 0.35101 0.14190 0.40451 1.00000
  S2 S 0.14899 0.59549 0.85810 1.00000
  S3 S 0.64899 0.85810 0.59549 1.00000
  S4 S 0.85101 0.40451 0.14190 1.00000
  I1 I 0.92646 0.01436 0.23803 1.00000
  I2 I 0.57354 0.76197 0.98564 1.00000
  I3 I 0.07354 0.98564 0.76197 1.00000
  I4 I 0.42646 0.23803 0.01436 1.00000
  I5 I 0.25000 0.49581 0.50419 1.00000
  I6 I 0.75000 0.50419 0.49581 1.00000
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