Navigation

HEAS Data Platform · Materials Science Database

Tl3(CdBi2)2

Alexandria ALEX

Alex-ID: agm005659154 · Space group: Cccm (#66)

Basic Information

Formula
Tl3(CdBi2)2
Alex-ID
agm005659154
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
547.55
ų
Cell a
6.7143
Å
Cell b
9.6498
Å
Cell c
9.6498
Å
α angle
61.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CdBi2)2
Tl
6.00 · 33.3%
Cd
4.00 · 22.2%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-48.4796
eV
Raw total energy
-48.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

TlCdBi Bi Tl2Bi

Computed at

2023-06-26 20:16:51.237495

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: agm005659154).

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 agm005659154
data_agm005659154
_cell_length_a     6.71428
_cell_length_b     9.64978
_cell_length_c     9.64978
_cell_angle_alpha  61.13569
_cell_angle_beta   90.00243
_cell_angle_gamma  90.00244
_cell_volume       547.54874
_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 0.74998 0.16749 0.16759 1.00000
  Tl2 Tl 0.75002 0.83241 0.83251 1.00000
  Tl3 Tl 0.25002 0.83251 0.83241 1.00000
  Tl4 Tl 0.24998 0.16759 0.16749 1.00000
  Tl5 Tl 0.25000 0.49999 0.50001 1.00000
  Tl6 Tl 0.75000 0.50001 0.49999 1.00000
  Cd1 Cd 0.50004 0.15625 0.50282 1.00000
  Cd2 Cd 0.99996 0.49718 0.84375 1.00000
  Cd3 Cd 0.49996 0.84375 0.49718 1.00000
  Cd4 Cd 0.00004 0.50282 0.15625 1.00000
  Bi1 Bi 0.49992 0.82880 0.17231 1.00000
  Bi2 Bi 0.00008 0.82769 0.17120 1.00000
  Bi3 Bi 0.50008 0.17120 0.82769 1.00000
  Bi4 Bi 0.99992 0.17231 0.82880 1.00000
  Bi5 Bi 0.00009 0.17336 0.49299 1.00000
  Bi6 Bi 0.49991 0.50701 0.82664 1.00000
  Bi7 Bi 0.99991 0.82664 0.50701 1.00000
  Bi8 Bi 0.50009 0.49299 0.17336 1.00000
Get direct link