Navigation

HEAS Data Platform · Materials Science Database

Li5TlCdPb2

Alexandria ALEX

Alex-ID: agm005176314 · Space group: I4/mcm (#140)

Basic Information

Formula
Li5TlCdPb2
Alex-ID
agm005176314
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
415.74
ų
Cell a
7.8106
Å
Cell b
7.8106
Å
Cell c
8.7718
Å
α angle
116.44
°
β angle
116.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TlCdPb2
Li
10.00 · 55.6%
Tl
2.00 · 11.1%
Cd
2.00 · 11.1%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-42.3918
eV
Raw total energy
-42.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Li4TlCd2Pb Li2TlCd Li8Pb3 Li3TlPb2

Computed at

2023-01-08 08:46:24.548409

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: agm005176314).

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 agm005176314
data_agm005176314
_cell_length_a     7.81058
_cell_length_b     7.81058
_cell_length_c     8.77177
_cell_angle_alpha  116.43686
_cell_angle_beta   116.43686
_cell_angle_gamma  90.00000
_cell_volume       415.73748
_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
  Li1 Li 0.93960 0.43960 0.28289 1.00000
  Li2 Li 0.65671 0.15671 0.71711 1.00000
  Li3 Li 0.06040 0.56040 0.71711 1.00000
  Li4 Li 0.15671 0.06040 0.71711 1.00000
  Li5 Li 0.56040 0.65671 0.71711 1.00000
  Li6 Li 0.84329 0.93960 0.28289 1.00000
  Li7 Li 0.43960 0.34329 0.28289 1.00000
  Li8 Li 0.34329 0.84329 0.28289 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Pb1 Pb 0.13074 0.36926 0.00000 1.00000
  Pb2 Pb 0.63074 0.13074 0.00000 1.00000
  Pb3 Pb 0.36926 0.86926 1.00000 1.00000
  Pb4 Pb 0.86926 0.63074 0.00000 1.00000
Get direct link