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TlBi2TeO6

Alexandria ALEX

Alex-ID: agm004949752 · Space group: R3 (#146)

Basic Information

Formula
TlBi2TeO6
Alex-ID
agm004949752
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
180.23
ų
Cell a
5.9813
Å
Cell b
5.9811
Å
Cell c
6.7651
Å
α angle
63.76
°
β angle
63.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBi2TeO6
Tl
1.00 · 10.0%
Bi
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-1.4097
eV/atom
Corrected total energy
-57.1157
eV
Raw total energy
-52.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Bi6TeO12 Tl2TeO3 Bi2TeO6

Computed at

2022-07-31 10:10:01.769809

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: agm004949752).

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 agm004949752
data_agm004949752
_cell_length_a     5.98132
_cell_length_b     5.98110
_cell_length_c     6.76512
_cell_angle_alpha  63.76479
_cell_angle_beta   63.75993
_cell_angle_gamma  59.99950
_cell_volume       180.22836
_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 0.78373 0.78370 0.64893 1.00000
  Bi1 Bi 0.53750 0.53757 0.38739 1.00000
  Bi2 Bi 0.99815 0.99817 0.00550 1.00000
  Te1 Te 0.33249 0.33248 0.00254 1.00000
  O1 O 0.55747 0.30761 0.19601 1.00000
  O2 O 0.30760 0.93888 0.19601 1.00000
  O3 O 0.93886 0.55753 0.19601 1.00000
  O4 O 0.32411 0.70069 0.79426 1.00000
  O5 O 0.70073 0.18090 0.79429 1.00000
  O6 O 0.18097 0.32406 0.79427 1.00000
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