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Tl4Bi6O19

Alexandria ALEX

Alex-ID: agm005713467 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Tl4Bi6O19
Alex-ID
agm005713467
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
470.02
ų
Cell a
8.4836
Å
Cell b
8.4836
Å
Cell c
8.4836
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Bi6O19
Tl
4.00 · 13.8%
Bi
6.00 · 20.7%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-1.1477
eV/atom
Corrected total energy
-160.2405
eV
Raw total energy
-146.8970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C19_8_spg197

Decomposition

BiO2 BiO4 Tl2O3

Computed at

2023-07-01 02:35:09.048037

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: agm005713467).

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 agm005713467
data_agm005713467
_cell_length_a     8.48357
_cell_length_b     8.48357
_cell_length_c     8.48357
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       470.01809
_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 0.71719 1.00000
  Tl2 Tl 0.00000 0.71719 0.00000 1.00000
  Tl3 Tl 0.28281 0.28281 0.28281 1.00000
  Tl4 Tl 0.71719 0.00000 0.00000 1.00000
  Bi1 Bi 0.32883 0.50000 0.82883 1.00000
  Bi2 Bi 0.67117 0.50000 0.17117 1.00000
  Bi3 Bi 0.17117 0.67117 0.50000 1.00000
  Bi4 Bi 0.82883 0.32883 0.50000 1.00000
  Bi5 Bi 0.50000 0.82883 0.32883 1.00000
  Bi6 Bi 0.50000 0.17117 0.67117 1.00000
  O1 O 0.64058 0.00000 0.64058 1.00000
  O2 O 0.35942 1.00000 0.35942 1.00000
  O3 O 0.35942 0.35942 1.00000 1.00000
  O4 O 0.64058 0.64058 0.00000 1.00000
  O5 O 0.00000 0.64058 0.64058 1.00000
  O6 O 1.00000 0.35942 0.35942 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.34901 0.31829 0.59215 1.00000
  O9 O 0.65099 0.24314 0.96928 1.00000
  O10 O 0.72614 0.75686 0.40785 1.00000
  O11 O 0.96928 0.65099 0.24314 1.00000
  O12 O 0.27386 0.68171 0.03072 1.00000
  O13 O 0.59215 0.34901 0.31829 1.00000
  O14 O 0.03072 0.27386 0.68171 1.00000
  O15 O 0.40785 0.72614 0.75686 1.00000
  O16 O 0.68171 0.03072 0.27386 1.00000
  O17 O 0.24314 0.96928 0.65099 1.00000
  O18 O 0.31829 0.59215 0.34901 1.00000
  O19 O 0.75686 0.40785 0.72614 1.00000
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