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Tl5BiO4

Alexandria ALEX

Alex-ID: agm003658321 · Space group: C2/m (#12)

Basic Information

Formula
Tl5BiO4
Alex-ID
agm003658321
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.23
ų
Cell a
3.5836
Å
Cell b
7.6378
Å
Cell c
8.6408
Å
α angle
102.93
°
β angle
101.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5BiO4
Tl
5.00 · 50.0%
Bi
1.00 · 10.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.9799
eV/atom
Corrected total energy
-45.3444
eV
Raw total energy
-42.5352
eV

Electronic Structure

Indirect band gap
0.0921
eV
Direct band gap
0.1348
eV
DOS at Fermi level
0.2828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Tl2O Bi2O3

Computed at

2022-04-07 16:13:04.940867

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: agm003658321).

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 agm003658321
data_agm003658321
_cell_length_a     3.58359
_cell_length_b     7.63785
_cell_length_c     8.64084
_cell_angle_alpha  102.92909
_cell_angle_beta   101.96789
_cell_angle_gamma  90.00000
_cell_volume       225.23397
_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 0.16714 0.29893 0.33428 1.00000
  Tl2 Tl 0.15993 0.82396 0.31986 1.00000
  Tl3 Tl 0.84007 0.17604 0.68014 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.83286 0.70107 0.66572 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.64688 0.04307 0.29376 1.00000
  O2 O 0.01340 0.21952 0.02681 1.00000
  O3 O 0.35312 0.95693 0.70624 1.00000
  O4 O 0.98660 0.78048 0.97319 1.00000
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