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Tl3Te8Se5

Alexandria ALEX

Alex-ID: agm009536152 · Space group: P1 (#1)

Basic Information

Formula
Tl3Te8Se5
Alex-ID
agm009536152
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
630.03
ų
Cell a
7.7458
Å
Cell b
8.9598
Å
Cell c
9.2735
Å
α angle
92.08
°
β angle
96.59
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Te8Se5
Tl
3.00 · 18.8%
Te
8.00 · 50.0%
Se
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-50.2418
eV
Raw total energy
-50.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_52_spg1

Decomposition

TeSe Tl2TeSe3 Te

Computed at

2024-04-06 15:01:43

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: agm009536152).

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 agm009536152
data_agm009536152
_cell_length_a     7.74577
_cell_length_b     8.95985
_cell_length_c     9.27352
_cell_angle_alpha  92.07984
_cell_angle_beta   96.58870
_cell_angle_gamma  99.25912
_cell_volume       630.02512
_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 0.50870 0.96935 0.01386 1.00000
  Tl2 Tl 0.91207 0.09024 0.60906 1.00000
  Tl3 Tl 0.67378 0.49757 0.49984 1.00000
  Te1 Te 0.87736 0.76641 0.89377 1.00000
  Te2 Te 0.42423 0.37554 0.89729 1.00000
  Te3 Te 0.32316 0.71814 0.41120 1.00000
  Te4 Te 0.26139 0.22251 0.42037 1.00000
  Te5 Te 0.98751 0.19582 0.13484 1.00000
  Te6 Te 0.26231 0.60722 0.11306 1.00000
  Te7 Te 0.49696 0.17592 0.68091 1.00000
  Te8 Te 0.04321 0.74468 0.64222 1.00000
  Se1 Se 0.49577 0.97869 0.36322 1.00000
  Se2 Se 0.08287 0.41496 0.53627 1.00000
  Se3 Se 0.15527 0.11535 0.93052 1.00000
  Se4 Se 0.55298 0.65470 0.80170 1.00000
  Se5 Se 0.94243 0.47290 0.05187 1.00000
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