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Tl5Te5As

Alexandria ALEX

Alex-ID: agm003673548 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Te5As
Alex-ID
agm003673548
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.83
ų
Cell a
6.2026
Å
Cell b
8.0051
Å
Cell c
9.5925
Å
α angle
107.95
°
β angle
90.00
°
γ angle
112.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Te5As
Tl
5.00 · 45.5%
Te
5.00 · 45.5%
As
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-33.4366
eV
Raw total energy
-33.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
5.0469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Tl2Te3 TlTe2As Tl2Te

Computed at

2022-04-09 10:33:16.288097

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: agm003673548).

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 agm003673548
data_agm003673548
_cell_length_a     6.20258
_cell_length_b     8.00512
_cell_length_c     9.59248
_cell_angle_alpha  107.94989
_cell_angle_beta   90.00000
_cell_angle_gamma  112.79366
_cell_volume       413.83333
_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 0.68696 0.37391 0.30295 1.00000
  Tl2 Tl 0.67697 0.35393 0.85103 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.32303 0.64607 0.14897 1.00000
  Tl5 Tl 0.31304 0.62609 0.69705 1.00000
  Te1 Te 0.85472 0.70944 0.15064 1.00000
  Te2 Te 0.85007 0.70013 0.70148 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.14993 0.29987 0.29852 1.00000
  Te5 Te 0.14528 0.29056 0.84936 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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