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Tl4Te2Se

Alexandria ALEX

Alex-ID: agm005994461 · Space group: Cc (#9)

Basic Information

Formula
Tl4Te2Se
Alex-ID
agm005994461
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
453.08
ų
Cell a
8.8359
Å
Cell b
7.9254
Å
Cell c
8.4077
Å
α angle
107.77
°
β angle
112.09
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Te2Se
Tl
8.00 · 57.1%
Te
4.00 · 28.6%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-41.8156
eV
Raw total energy
-41.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.3310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Tl2Te3 Tl2Te Tl2Se

Computed at

2023-10-16 01:17:54

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: agm005994461).

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 agm005994461
data_agm005994461
_cell_length_a     8.83595
_cell_length_b     7.92543
_cell_length_c     8.40773
_cell_angle_alpha  107.76746
_cell_angle_beta   112.09210
_cell_angle_gamma  108.48247
_cell_volume       453.08196
_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 0.11460 0.71753 0.75110 1.00000
  Tl2 Tl 0.75900 0.52638 0.88397 1.00000
  Tl3 Tl 0.98111 0.35465 0.22318 1.00000
  Tl4 Tl 0.62533 0.89243 0.61586 1.00000
  Tl5 Tl 0.24831 0.01827 0.36575 1.00000
  Tl6 Tl 0.63291 0.90266 0.13450 1.00000
  Tl7 Tl 0.11379 0.21657 0.74900 1.00000
  Tl8 Tl 0.50757 0.38087 0.27652 1.00000
  Te1 Te 0.26501 0.62705 0.11860 1.00000
  Te2 Te 0.47540 0.11347 0.87392 1.00000
  Te3 Te 0.89645 0.75820 0.38149 1.00000
  Te4 Te 0.35126 0.48972 0.62589 1.00000
  Se1 Se 0.78332 0.26989 0.53738 1.00000
  Se2 Se 0.99595 0.98231 0.96284 1.00000
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