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TlCu2TeO6

Alexandria ALEX

Alex-ID: agm004949239 · Space group: R3 (#146)

Basic Information

Formula
TlCu2TeO6
Alex-ID
agm004949239
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
123.28
ų
Cell a
5.4066
Å
Cell b
5.4062
Å
Cell c
5.7963
Å
α angle
62.04
°
β angle
62.05
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2TeO6
Tl
1.00 · 10.0%
Cu
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.0853
eV/atom
Corrected total energy
-54.4304
eV
Raw total energy
-50.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.1169
Total magnetisation
1.3052
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tl(TeO3)2 Tl2TeO6 CuO

Computed at

2022-07-29 17:45:02.748047

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: agm004949239).

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 agm004949239
data_agm004949239
_cell_length_a     5.40662
_cell_length_b     5.40617
_cell_length_c     5.79626
_cell_angle_alpha  62.04139
_cell_angle_beta   62.04942
_cell_angle_gamma  59.91344
_cell_volume       123.28336
_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 0.80179 0.80243 0.59345 1.00000
  Cu1 Cu 0.53041 0.52907 0.41016 1.00000
  Cu2 Cu 0.01045 0.01165 0.96607 1.00000
  Te1 Te 0.32097 0.32111 0.03649 1.00000
  O1 O 0.58553 0.24063 0.23187 1.00000
  O2 O 0.24196 0.94055 0.23361 1.00000
  O3 O 0.94061 0.58329 0.23386 1.00000
  O4 O 0.37332 0.71385 0.77144 1.00000
  O5 O 0.71256 0.14386 0.76912 1.00000
  O6 O 0.14401 0.37516 0.76914 1.00000
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