Navigation

HEAS Data Platform · Materials Science Database

TlAg5Te6

Alexandria ALEX

Alex-ID: agm003676873 · Space group: C2/m (#12)

Basic Information

Formula
TlAg5Te6
Alex-ID
agm003676873
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.09
ų
Cell a
7.2725
Å
Cell b
7.7649
Å
Cell c
7.4249
Å
α angle
58.47
°
β angle
78.64
°
γ angle
67.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg5Te6
Tl
1.00 · 8.3%
Ag
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.0234
eV/atom
Corrected total energy
-35.7539
eV
Raw total energy
-35.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
4.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ag2Te Tl4Ag18Te11 Te

Computed at

2022-04-09 19:06:32.294989

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: agm003676873).

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 agm003676873
data_agm003676873
_cell_length_a     7.27247
_cell_length_b     7.76493
_cell_length_c     7.42493
_cell_angle_alpha  58.47330
_cell_angle_beta   78.64408
_cell_angle_gamma  67.87905
_cell_volume       331.09100
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.16085 0.67830 1.00000
  Ag2 Ag 0.00000 0.32679 0.34642 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 1.00000 0.67321 0.65358 1.00000
  Ag5 Ag 0.50000 0.83915 0.32170 1.00000
  Te1 Te 0.75062 0.13348 0.35212 1.00000
  Te2 Te 0.24938 0.51440 0.35212 1.00000
  Te3 Te 0.29004 0.23943 1.00000 1.00000
  Te4 Te 0.70996 0.76057 0.00000 1.00000
  Te5 Te 0.75062 0.48560 0.64788 1.00000
  Te6 Te 0.24938 0.86652 0.64788 1.00000
Get direct link