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Tl2Te4Se5

Alexandria ALEX

Alex-ID: agm005665235 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Te4Se5
Alex-ID
agm005665235
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.30
ų
Cell a
9.8467
Å
Cell b
5.1841
Å
Cell c
9.0772
Å
α angle
73.41
°
β angle
112.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te4Se5
Tl
2.00 · 18.2%
Te
4.00 · 36.4%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-33.7329
eV
Raw total energy
-33.7328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.5513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1104_spg12

Decomposition

TeSe Tl2TeSe3 Te

Computed at

2023-06-22 14:42:28.952400

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: agm005665235).

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 agm005665235
data_agm005665235
_cell_length_a     9.84669
_cell_length_b     5.18405
_cell_length_c     9.07724
_cell_angle_alpha  73.40754
_cell_angle_beta   112.75029
_cell_angle_gamma  89.99966
_cell_volume       406.30276
_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 0.65884 0.73360 0.53280 1.00000
  Tl2 Tl 0.34116 0.26640 0.46720 1.00000
  Te1 Te 0.43723 0.59888 0.80223 1.00000
  Te2 Te 0.56277 0.40112 0.19777 1.00000
  Te3 Te 0.84750 0.27495 0.45009 1.00000
  Te4 Te 0.15250 0.72505 0.54991 1.00000
  Se1 Se 0.95853 0.84795 0.84113 1.00000
  Se2 Se 0.04147 0.15205 0.15887 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.95853 0.31092 0.84113 1.00000
  Se5 Se 0.04147 0.68908 0.15887 1.00000
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