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TlTeO2

Alexandria ALEX

Alex-ID: agm005778934 · Space group: P2/c (#13)

Basic Information

Formula
TlTeO2
Alex-ID
agm005778934
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
349.51
ų
Cell a
5.9784
Å
Cell b
5.3546
Å
Cell c
12.0625
Å
α angle
64.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTeO2
Tl
4.00 · 25.0%
Te
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-1.0774
eV/atom
Corrected total energy
-78.9366
eV
Raw total energy
-73.3183
eV

Electronic Structure

Indirect band gap
0.7345
eV
Direct band gap
0.8190
eV
DOS at Fermi level
-0.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9444_spg13

Decomposition

Tl2Te3 Tl2Te2O5 Tl2Te

Computed at

2023-07-15 15:20:45.084550

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: agm005778934).

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 agm005778934
data_agm005778934
_cell_length_a     5.97835
_cell_length_b     5.35456
_cell_length_c     12.06245
_cell_angle_alpha  64.84404
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.51306
_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 0.69629 0.64591 0.36811 1.00000
  Tl2 Tl 0.30371 0.35409 0.63189 1.00000
  Tl3 Tl 0.69629 0.35409 0.13189 1.00000
  Tl4 Tl 0.30371 0.64591 0.86811 1.00000
  Te1 Te 0.80379 0.87124 0.61856 1.00000
  Te2 Te 0.19621 0.12876 0.38144 1.00000
  Te3 Te 0.80379 0.12876 0.88144 1.00000
  Te4 Te 0.19621 0.87124 0.11856 1.00000
  O1 O 0.19814 0.12295 0.94894 1.00000
  O2 O 0.80186 0.87705 0.05106 1.00000
  O3 O 0.19814 0.87705 0.55106 1.00000
  O4 O 0.80186 0.12295 0.44894 1.00000
  O5 O 0.26977 0.53819 0.10503 1.00000
  O6 O 0.73023 0.46181 0.89497 1.00000
  O7 O 0.26977 0.46181 0.39497 1.00000
  O8 O 0.73023 0.53819 0.60503 1.00000
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