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Tl4CdPb2

Alexandria ALEX

Alex-ID: agm096478950 · Space group: Pmm2 (#25)

Basic Information

Formula
Tl4CdPb2
Alex-ID
agm096478950
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
221.26
ų
Cell a
5.2608
Å
Cell b
5.2847
Å
Cell c
7.9585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4CdPb2
Tl
4.00 · 57.1%
Cd
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-17.4288
eV
Raw total energy
-17.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
3.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Tl5Cd2 Cd TlPb

Computed at

2025-04-10 15:40:27

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: agm096478950).

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 agm096478950
data_agm096478950
_cell_length_a     5.26080
_cell_length_b     5.28469
_cell_length_c     7.95851
_cell_angle_alpha  90.00251
_cell_angle_beta   90.00362
_cell_angle_gamma  89.98848
_cell_volume       221.25996
_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 0.50042 0.57155 0.85089 1.00000
  Tl2 Tl 0.99951 0.07134 0.28823 1.00000
  Tl3 Tl 0.00020 0.57131 0.56713 1.00000
  Tl4 Tl 0.50028 0.57154 0.29564 1.00000
  Cd1 Cd 0.00074 0.57137 0.06955 1.00000
  Pb1 Pb 0.99944 0.07135 0.85026 1.00000
  Pb2 Pb 0.49941 0.07154 0.57831 1.00000
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