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Tl4Cd2Pb5

Alexandria ALEX

Alex-ID: agm005679481 · Space group: P2/m (#10)

Basic Information

Formula
Tl4Cd2Pb5
Alex-ID
agm005679481
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.16
ų
Cell a
3.3446
Å
Cell b
8.7126
Å
Cell c
11.4467
Å
α angle
92.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Cd2Pb5
Tl
4.00 · 36.4%
Cd
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-29.4806
eV
Raw total energy
-29.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
5.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_190_spg10

Decomposition

Tl2Pb7 Cd TlPb

Computed at

2023-06-21 11:15:14.483048

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: agm005679481).

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 agm005679481
data_agm005679481
_cell_length_a     3.34456
_cell_length_b     8.71256
_cell_length_c     11.44670
_cell_angle_alpha  92.78652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.15911
_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 0.50000 0.70644 0.55240 1.00000
  Tl2 Tl 0.50000 0.15164 0.89691 1.00000
  Tl3 Tl 0.50000 0.29356 0.44760 1.00000
  Tl4 Tl 0.50000 0.84836 0.10309 1.00000
  Cd1 Cd 0.00000 0.05393 0.62928 1.00000
  Cd2 Cd 0.00000 0.94607 0.37072 1.00000
  Pb1 Pb 0.00000 0.58561 0.28779 1.00000
  Pb2 Pb 0.00000 0.20263 0.17889 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.79737 0.82111 1.00000
  Pb5 Pb 0.00000 0.41439 0.71221 1.00000
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