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TlAgTe5

Alexandria ALEX

Alex-ID: agm005793751 · Space group: C2/c (#15)

Basic Information

Formula
TlAgTe5
Alex-ID
agm005793751
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.68
ų
Cell a
8.3567
Å
Cell b
8.3567
Å
Cell c
7.4302
Å
α angle
107.28
°
β angle
107.28
°
γ angle
101.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgTe5
Tl
2.00 · 14.3%
Ag
2.00 · 14.3%
Te
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-41.2959
eV
Raw total energy
-41.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
7.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_381_spg15

Decomposition

TlAgTe2 Te

Computed at

2023-07-13 19:22:16.927410

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: agm005793751).

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 agm005793751
data_agm005793751
_cell_length_a     8.35673
_cell_length_b     8.35673
_cell_length_c     7.43017
_cell_angle_alpha  107.27855
_cell_angle_beta   107.27852
_cell_angle_gamma  101.92806
_cell_volume       447.67964
_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 0.74882 0.75118 0.25000 1.00000
  Tl2 Tl 0.25118 0.24882 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.21031 0.51863 0.18903 1.00000
  Te2 Te 0.80828 0.12848 0.59517 1.00000
  Te3 Te 0.01863 0.71031 0.68903 1.00000
  Te4 Te 0.37890 0.12110 0.25000 1.00000
  Te5 Te 0.37152 0.69172 0.90483 1.00000
  Te6 Te 0.62848 0.30828 0.09517 1.00000
  Te7 Te 0.62110 0.87890 0.75000 1.00000
  Te8 Te 0.98137 0.28969 0.31097 1.00000
  Te9 Te 0.19172 0.87152 0.40483 1.00000
  Te10 Te 0.78969 0.48137 0.81097 1.00000
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