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Tl3Cd6Bi5

Alexandria ALEX

Alex-ID: agm005705013 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tl3Cd6Bi5
Alex-ID
agm005705013
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
856.49
ų
Cell a
4.8634
Å
Cell b
12.1753
Å
Cell c
14.4644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd6Bi5
Tl
6.00 · 21.4%
Cd
12.00 · 42.9%
Bi
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-63.4618
eV
Raw total energy
-63.4618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
11.6499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

TlCdBi Bi Cd

Computed at

2023-06-30 09:14:44.662160

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: agm005705013).

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 agm005705013
data_agm005705013
_cell_length_a     4.86344
_cell_length_b     12.17527
_cell_length_c     14.46443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       856.49279
_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 0.00000 0.25095 0.68868 1.00000
  Tl2 Tl 0.50000 0.74905 0.18868 1.00000
  Tl3 Tl 0.50000 0.74905 0.81132 1.00000
  Tl4 Tl 0.00000 0.25044 0.00000 1.00000
  Tl5 Tl 0.50000 0.74956 0.50000 1.00000
  Tl6 Tl 0.00000 0.25095 0.31132 1.00000
  Cd1 Cd 0.00000 0.97437 0.85292 1.00000
  Cd2 Cd 0.50000 0.02563 0.64708 1.00000
  Cd3 Cd 0.50000 0.37451 0.82826 1.00000
  Cd4 Cd 0.50000 0.57561 0.00000 1.00000
  Cd5 Cd 0.00000 0.42439 0.50000 1.00000
  Cd6 Cd 0.00000 0.62549 0.67174 1.00000
  Cd7 Cd 0.00000 0.62549 0.32826 1.00000
  Cd8 Cd 0.50000 0.95253 0.00000 1.00000
  Cd9 Cd 0.00000 0.97437 0.14708 1.00000
  Cd10 Cd 0.50000 0.37451 0.17174 1.00000
  Cd11 Cd 0.00000 0.04747 0.50000 1.00000
  Cd12 Cd 0.50000 0.02563 0.35292 1.00000
  Bi1 Bi 0.00000 0.51866 0.86718 1.00000
  Bi2 Bi 0.00000 0.87172 0.65986 1.00000
  Bi3 Bi 0.00000 0.78949 0.00000 1.00000
  Bi4 Bi 0.50000 0.48134 0.63282 1.00000
  Bi5 Bi 0.50000 0.21051 0.50000 1.00000
  Bi6 Bi 0.00000 0.51866 0.13282 1.00000
  Bi7 Bi 0.50000 0.48134 0.36718 1.00000
  Bi8 Bi 0.00000 0.87172 0.34014 1.00000
  Bi9 Bi 0.50000 0.12828 0.84014 1.00000
  Bi10 Bi 0.50000 0.12828 0.15986 1.00000
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