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BaTl(WO4)2

Alexandria ALEX

Alex-ID: agm004885014 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
BaTl(WO4)2
Alex-ID
agm004885014
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
213.75
ų
Cell a
5.5713
Å
Cell b
5.5713
Å
Cell c
8.5777
Å
α angle
71.05
°
β angle
71.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl(WO4)2
Ba
1.00 · 8.3%
Tl
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
-2.0608
eV/atom
Corrected total energy
-94.5908
eV
Raw total energy
-80.2705
eV

Electronic Structure

Indirect band gap
0.0704
eV
Direct band gap
0.2670
eV
DOS at Fermi level
3.8520
Total magnetisation
0.8569
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Tl(WO3)6 Tl2WO4 BaWO4 Tl2O3

Computed at

2023-01-01 22:25:20.566619

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: agm004885014).

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 agm004885014
data_agm004885014
_cell_length_a     5.57127
_cell_length_b     5.57127
_cell_length_c     8.57770
_cell_angle_alpha  71.04939
_cell_angle_beta   71.04939
_cell_angle_gamma  60.00000
_cell_volume       213.74795
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  W1 W 0.74779 0.74779 0.75664 1.00000
  W2 W 0.25221 0.25221 0.24336 1.00000
  O1 O 0.67217 0.67217 0.98348 1.00000
  O2 O 0.32783 0.32783 0.01652 1.00000
  O3 O 0.55943 0.20537 0.30493 1.00000
  O4 O 0.79463 0.44057 0.69507 1.00000
  O5 O 0.06973 0.79463 0.69507 1.00000
  O6 O 0.20537 0.93027 0.30493 1.00000
  O7 O 0.93027 0.55943 0.30493 1.00000
  O8 O 0.44057 0.06973 0.69507 1.00000
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