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LiTl4Pb3

Alexandria ALEX

Alex-ID: agm005993326 · Space group: Immm (#71)

Basic Information

Formula
LiTl4Pb3
Alex-ID
agm005993326
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.15
ų
Cell a
3.3520
Å
Cell b
5.1950
Å
Cell c
13.9588
Å
α angle
100.58
°
β angle
96.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl4Pb3
Pb
3.00 · 37.5%
Tl
4.00 · 50.0%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-22.3858
eV
Raw total energy
-22.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1276_spg2

Decomposition

Li3TlPb2 TlPb Tl

Computed at

2023-09-29 09:01:01.063720

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: agm005993326).

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 agm005993326
data_agm005993326
_cell_length_a     3.35198
_cell_length_b     5.19501
_cell_length_c     13.95884
_cell_angle_alpha  100.57611
_cell_angle_beta   96.89595
_cell_angle_gamma  90.00000
_cell_volume       237.15476
_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
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.15573 0.65446 0.31146 1.00000
  Pb3 Pb 0.84427 0.34554 0.68854 1.00000
  Tl1 Tl 0.71490 0.21407 0.42981 1.00000
  Tl2 Tl 0.28510 0.78593 0.57019 1.00000
  Tl3 Tl 0.08661 0.08580 0.17322 1.00000
  Tl4 Tl 0.91339 0.91420 0.82678 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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