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Tl4Cd3Pb2

Alexandria ALEX

Alex-ID: agm005686237 · Space group: C2/c (#15)

Basic Information

Formula
Tl4Cd3Pb2
Alex-ID
agm005686237
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.09
ų
Cell a
5.9958
Å
Cell b
9.5351
Å
Cell c
9.5351
Å
α angle
73.68
°
β angle
84.28
°
γ angle
84.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Cd3Pb2
Tl
8.00 · 44.4%
Cd
6.00 · 33.3%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-38.4338
eV
Raw total energy
-38.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.7201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Tl5Cd2 Cd TlPb

Computed at

2023-06-26 20:22:36.346000

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: agm005686237).

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 agm005686237
data_agm005686237
_cell_length_a     5.99579
_cell_length_b     9.53511
_cell_length_c     9.53512
_cell_angle_alpha  73.67885
_cell_angle_beta   84.28487
_cell_angle_gamma  84.28496
_cell_volume       519.09490
_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 0.51371 0.07447 0.81614 1.00000
  Tl2 Tl 0.98629 0.18386 0.92553 1.00000
  Tl3 Tl 0.48629 0.92553 0.18386 1.00000
  Tl4 Tl 0.01371 0.81614 0.07447 1.00000
  Tl5 Tl 0.63877 0.84608 0.59530 1.00000
  Tl6 Tl 0.86123 0.40470 0.15392 1.00000
  Tl7 Tl 0.36123 0.15392 0.40470 1.00000
  Tl8 Tl 0.13877 0.59530 0.84608 1.00000
  Cd1 Cd 0.07695 0.95388 0.71287 1.00000
  Cd2 Cd 0.42305 0.28713 0.04612 1.00000
  Cd3 Cd 0.92305 0.04612 0.28713 1.00000
  Cd4 Cd 0.57695 0.71287 0.95388 1.00000
  Cd5 Cd 0.25000 0.38255 0.61745 1.00000
  Cd6 Cd 0.75000 0.61745 0.38255 1.00000
  Pb1 Pb 0.17658 0.74306 0.47698 1.00000
  Pb2 Pb 0.32342 0.52302 0.25694 1.00000
  Pb3 Pb 0.82342 0.25694 0.52302 1.00000
  Pb4 Pb 0.67658 0.47698 0.74306 1.00000
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