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Tl5(BiI6)2

Alexandria ALEX

Alex-ID: agm005658067 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(BiI6)2
Alex-ID
agm005658067
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
897.66
ų
Cell a
8.9703
Å
Cell b
10.6358
Å
Cell c
11.0662
Å
α angle
108.37
°
β angle
90.00
°
γ angle
114.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(BiI6)2
Tl
5.00 · 26.3%
Bi
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.4902
eV/atom
Corrected total energy
-47.5095
eV
Raw total energy
-47.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5740
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

BiI3 I TlI

Computed at

2023-06-27 13:08:07.228291

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: agm005658067).

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 agm005658067
data_agm005658067
_cell_length_a     8.97033
_cell_length_b     10.63576
_cell_length_c     11.06621
_cell_angle_alpha  108.36602
_cell_angle_beta   89.99999
_cell_angle_gamma  114.94233
_cell_volume       897.65705
_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 0.27651 0.55302 0.62928 1.00000
  Tl2 Tl 0.31620 0.63239 0.17744 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68380 0.36761 0.82256 1.00000
  Tl5 Tl 0.72349 0.44698 0.37072 1.00000
  Bi1 Bi 0.74476 0.00000 1.00000 1.00000
  Bi2 Bi 0.25524 1.00000 0.00000 1.00000
  I1 I 0.00987 0.01974 0.19805 1.00000
  I2 I 0.09305 0.66105 0.91304 1.00000
  I3 I 0.56800 0.66105 0.91304 1.00000
  I4 I 0.12107 0.74266 0.44165 1.00000
  I5 I 0.62159 0.74266 0.44165 1.00000
  I6 I 0.48961 0.97923 0.79144 1.00000
  I7 I 0.51039 0.02077 0.20856 1.00000
  I8 I 0.87893 0.25734 0.55835 1.00000
  I9 I 0.37841 0.25734 0.55835 1.00000
  I10 I 0.90695 0.33895 0.08696 1.00000
  I11 I 0.43200 0.33895 0.08696 1.00000
  I12 I 0.99013 0.98026 0.80195 1.00000
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