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Tl5BiO5

Alexandria ALEX

Alex-ID: agm003672691 · Space group: C2/m (#12)

Basic Information

Formula
Tl5BiO5
Alex-ID
agm003672691
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.88
ų
Cell a
5.1216
Å
Cell b
6.1699
Å
Cell c
7.8201
Å
α angle
99.77
°
β angle
90.00
°
γ angle
114.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5BiO5
Tl
5.00 · 45.5%
Bi
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.9285
eV/atom
Corrected total energy
-50.7173
eV
Raw total energy
-47.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2992
eV
DOS at Fermi level
3.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_62_spg12

Decomposition

Tl4O3 Tl2O Bi2O3

Computed at

2022-04-09 15:52:11.487975

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: agm003672691).

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 agm003672691
data_agm003672691
_cell_length_a     5.12162
_cell_length_b     6.16989
_cell_length_c     7.82007
_cell_angle_alpha  99.77340
_cell_angle_beta   90.00000
_cell_angle_gamma  114.52245
_cell_volume       220.87505
_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 0.66348 0.32697 0.33648 1.00000
  Tl2 Tl 0.67461 0.34922 0.85017 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.32539 0.65078 0.14983 1.00000
  Tl5 Tl 0.33652 0.67303 0.66352 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82369 0.64738 0.14036 1.00000
  O2 O 0.85372 0.70744 0.74727 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.14628 0.29256 0.25273 1.00000
  O5 O 0.17631 0.35262 0.85964 1.00000
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