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Tl2SeS

Alexandria ALEX

Alex-ID: agm005287245 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Tl2SeS
Alex-ID
agm005287245
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
231.27
ų
Cell a
8.0975
Å
Cell b
6.6988
Å
Cell c
6.7513
Å
α angle
74.03
°
β angle
52.69
°
γ angle
53.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SeS
Tl
4.00 · 50.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.4024
eV/atom
Corrected total energy
-27.9201
eV
Raw total energy
-26.5932
eV

Electronic Structure

Indirect band gap
0.5993
eV
Direct band gap
0.9009
eV
DOS at Fermi level
-0.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

Tl2S5 Tl2Se5 Tl2Se

Computed at

2023-04-21 02:27:19.723365

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: agm005287245).

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 agm005287245
data_agm005287245
_cell_length_a     8.09755
_cell_length_b     6.69879
_cell_length_c     6.75130
_cell_angle_alpha  74.03169
_cell_angle_beta   52.68750
_cell_angle_gamma  53.28081
_cell_volume       231.27219
_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
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Tl2 Tl 0.25000 0.25000 0.25000 1.00000
  Tl3 Tl 0.25496 0.74504 0.74504 1.00000
  Tl4 Tl 0.74504 0.25496 0.25496 1.00000
  Se1 Se 0.17921 0.17921 0.82079 1.00000
  Se2 Se 0.82079 0.82079 0.17921 1.00000
  S1 S 0.33091 0.66909 0.33091 1.00000
  S2 S 0.66909 0.33091 0.66909 1.00000
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