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Tl12ZnBi6

Alexandria ALEX

Alex-ID: agm006113774 · Space group: R-3 (#148)

Basic Information

Formula
Tl12ZnBi6
Alex-ID
agm006113774
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
615.38
ų
Cell a
8.5080
Å
Cell b
8.5080
Å
Cell c
8.5080
Å
α angle
88.70
°
β angle
88.70
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12ZnBi6
Tl
12.00 · 63.2%
Zn
1.00 · 5.3%
Bi
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-52.5006
eV
Raw total energy
-52.5006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Zn Tl2Bi

Computed at

2023-08-30 04:51:19.780949

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: agm006113774).

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 agm006113774
data_agm006113774
_cell_length_a     8.50796
_cell_length_b     8.50796
_cell_length_c     8.50796
_cell_angle_alpha  88.69973
_cell_angle_beta   88.69974
_cell_angle_gamma  88.69973
_cell_volume       615.38401
_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 0.48324 0.19178 0.57012 1.00000
  Tl2 Tl 0.19178 0.57012 0.48324 1.00000
  Tl3 Tl 0.57012 0.48324 0.19178 1.00000
  Tl4 Tl 0.51676 0.80822 0.42988 1.00000
  Tl5 Tl 0.80822 0.42988 0.51676 1.00000
  Tl6 Tl 0.42988 0.51676 0.80822 1.00000
  Tl7 Tl 0.84836 0.94120 0.62009 1.00000
  Tl8 Tl 0.37991 0.15164 0.05880 1.00000
  Tl9 Tl 0.05880 0.37991 0.15164 1.00000
  Tl10 Tl 0.15164 0.05880 0.37991 1.00000
  Tl11 Tl 0.62009 0.84836 0.94120 1.00000
  Tl12 Tl 0.94120 0.62009 0.84836 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.11190 0.26117 0.76751 1.00000
  Bi2 Bi 0.73883 0.23249 0.88810 1.00000
  Bi3 Bi 0.23249 0.88810 0.73883 1.00000
  Bi4 Bi 0.88810 0.73883 0.23249 1.00000
  Bi5 Bi 0.26117 0.76751 0.11190 1.00000
  Bi6 Bi 0.76751 0.11190 0.26117 1.00000
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