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Tl(ZnBi)2

Alexandria ALEX

Alex-ID: agm002951402 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl(ZnBi)2
Alex-ID
agm002951402
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.70
ų
Cell a
4.8870
Å
Cell b
4.8870
Å
Cell c
6.8662
Å
α angle
69.15
°
β angle
69.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(ZnBi)2
Zn
2.00 · 40.0%
Tl
1.00 · 20.0%
Bi
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-12.2613
eV
Raw total energy
-12.2613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Bi Zn Tl2Bi

Computed at

2023-03-27 06:39:51.791542

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: agm002951402).

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 agm002951402
data_agm002951402
_cell_length_a     4.88702
_cell_length_b     4.88702
_cell_length_c     6.86622
_cell_angle_alpha  69.15296
_cell_angle_beta   69.15296
_cell_angle_gamma  90.00000
_cell_volume       141.70389
_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
  Zn1 Zn 0.39715 0.39715 0.20569 1.00000
  Zn2 Zn 0.60285 0.60285 0.79431 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75000 0.25000 0.50000 1.00000
  Bi2 Bi 0.25000 0.75000 0.50000 1.00000
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