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Tl2Ag(TeO3)2

Alexandria ALEX

Alex-ID: agm004576993 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ag(TeO3)2
Alex-ID
agm004576993
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.03
ų
Cell a
5.7610
Å
Cell b
6.9669
Å
Cell c
8.6126
Å
α angle
127.51
°
β angle
90.00
°
γ angle
114.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag(TeO3)2
Tl
2.00 · 18.2%
Ag
1.00 · 9.1%
Te
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-1.1391
eV/atom
Corrected total energy
-56.1467
eV
Raw total energy
-51.9330
eV

Electronic Structure

Indirect band gap
0.1698
eV
Direct band gap
0.3785
eV
DOS at Fermi level
1.8883
Total magnetisation
1.0327
μB

Additional Information

Prototype ID

AB2C2D6_710_spg12

Decomposition

Tl(TeO3)2 Tl2TeO6 Tl2Te2O5 Ag

Computed at

2022-06-24 10:29:44.244894

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: agm004576993).

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 agm004576993
data_agm004576993
_cell_length_a     5.76100
_cell_length_b     6.96686
_cell_length_c     8.61262
_cell_angle_alpha  127.50640
_cell_angle_beta   90.00000
_cell_angle_gamma  114.42223
_cell_volume       234.02982
_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 0.69635 0.39271 0.28400 1.00000
  Tl2 Tl 0.30365 0.60729 0.71600 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.08830 0.17661 0.84705 1.00000
  Te2 Te 0.91170 0.82339 0.15295 1.00000
  O1 O 0.88856 0.77713 0.66151 1.00000
  O2 O 0.11411 0.73819 0.25256 1.00000
  O3 O 0.37592 0.26181 0.74744 1.00000
  O4 O 0.88589 0.26181 0.74744 1.00000
  O5 O 0.62408 0.73819 0.25256 1.00000
  O6 O 0.11144 0.22287 0.33849 1.00000
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