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Tl(CdPb2)2

Alexandria ALEX

Alex-ID: agm003455366 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl(CdPb2)2
Alex-ID
agm003455366
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.60
ų
Cell a
5.8630
Å
Cell b
5.8630
Å
Cell c
8.6408
Å
α angle
109.83
°
β angle
109.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CdPb2)2
Tl
1.00 · 14.3%
Cd
2.00 · 28.6%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4614
eV/atom
Formation energy
0.4515
eV/atom
Corrected total energy
-15.8861
eV
Raw total energy
-15.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

TlPb5 Tl2Pb7 Cd

Computed at

2022-02-16 09:33:48.526777

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: agm003455366).

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 agm003455366
data_agm003455366
_cell_length_a     5.86296
_cell_length_b     5.86296
_cell_length_c     8.64079
_cell_angle_alpha  109.83184
_cell_angle_beta   109.83184
_cell_angle_gamma  90.00000
_cell_volume       260.60199
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.59979 0.59979 0.19959 1.00000
  Cd2 Cd 0.40021 0.40021 0.80041 1.00000
  Pb1 Pb 0.79081 0.79081 0.58163 1.00000
  Pb2 Pb 0.20919 0.20919 0.41837 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
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