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Tl3(WO4)2

Alexandria ALEX

Alex-ID: agm005646336 · Space group: R-3m (#166)

Basic Information

Formula
Tl3(WO4)2
Alex-ID
agm005646336
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.69
ų
Cell a
6.2874
Å
Cell b
6.2874
Å
Cell c
8.0423
Å
α angle
66.99
°
β angle
66.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(WO4)2
Tl
3.00 · 23.1%
W
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-1.6569
eV/atom
Corrected total energy
-94.2109
eV
Raw total energy
-79.8906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1138
eV
DOS at Fermi level
5.9459
Total magnetisation
0.4644
μB

Additional Information

Prototype ID

A2B3C8_197_spg166

Decomposition

Tl(WO3)6 Tl2WO4 Tl2O3

Computed at

2023-06-16 05:08:36.675470

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: agm005646336).

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 agm005646336
data_agm005646336
_cell_length_a     6.28741
_cell_length_b     6.28741
_cell_length_c     8.04234
_cell_angle_alpha  66.98979
_cell_angle_beta   66.98979
_cell_angle_gamma  60.00002
_cell_volume       245.68893
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.18790 0.18790 0.43629 1.00000
  Tl3 Tl 0.81210 0.81210 0.56371 1.00000
  W1 W 0.39305 0.39305 0.82084 1.00000
  W2 W 0.60695 0.60695 0.17916 1.00000
  O1 O 0.31013 0.31013 0.06960 1.00000
  O2 O 0.68987 0.68987 0.93040 1.00000
  O3 O 0.26022 0.73959 0.73997 1.00000
  O4 O 0.73959 0.26022 0.73997 1.00000
  O5 O 0.26022 0.26022 0.73997 1.00000
  O6 O 0.26041 0.73978 0.26003 1.00000
  O7 O 0.73978 0.26041 0.26003 1.00000
  O8 O 0.73978 0.73978 0.26003 1.00000
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