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TlIn(TeO4)2

Alexandria ALEX

Alex-ID: agm004887802 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TlIn(TeO4)2
Alex-ID
agm004887802
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
224.42
ų
Cell a
5.3776
Å
Cell b
5.3776
Å
Cell c
9.4835
Å
α angle
73.53
°
β angle
73.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn(TeO4)2
Tl
1.00 · 8.3%
In
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.4021
eV/atom
Corrected total energy
-67.9107
eV
Raw total energy
-62.2924
eV

Electronic Structure

Indirect band gap
1.9770
eV
Direct band gap
2.2631
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Tl2TeO6 In2TeO6 Tl(TeO3)2

Computed at

2023-01-03 08:38:33.751338

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: agm004887802).

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 agm004887802
data_agm004887802
_cell_length_a     5.37758
_cell_length_b     5.37758
_cell_length_c     9.48348
_cell_angle_alpha  73.52939
_cell_angle_beta   73.52939
_cell_angle_gamma  60.00000
_cell_volume       224.41603
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.26293 0.26293 0.21121 1.00000
  Te2 Te 0.73707 0.73707 0.78879 1.00000
  O1 O 0.19502 0.19502 0.41495 1.00000
  O2 O 0.62010 0.26830 0.14522 1.00000
  O3 O 0.80498 0.80498 0.58505 1.00000
  O4 O 0.96638 0.62010 0.14522 1.00000
  O5 O 0.03362 0.37990 0.85478 1.00000
  O6 O 0.26830 0.96638 0.14522 1.00000
  O7 O 0.73170 0.03362 0.85478 1.00000
  O8 O 0.37990 0.73170 0.85478 1.00000
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