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LiTl3Pb4

Alexandria ALEX

Alex-ID: agm005993331 · Space group: C2/m (#12)

Basic Information

Formula
LiTl3Pb4
Alex-ID
agm005993331
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.03
ų
Cell a
3.3321
Å
Cell b
5.6128
Å
Cell c
13.2294
Å
α angle
100.80
°
β angle
97.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl3Pb4
Pb
4.00 · 50.0%
Tl
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-23.6209
eV
Raw total energy
-23.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
3.5517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1276_spg2

Decomposition

TlPb LiPb

Computed at

2023-09-29 07:53:44.518612

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: agm005993331).

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 agm005993331
data_agm005993331
_cell_length_a     3.33206
_cell_length_b     5.61282
_cell_length_c     13.22937
_cell_angle_alpha  100.80379
_cell_angle_beta   97.23482
_cell_angle_gamma  89.99995
_cell_volume       241.02739
_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 0.71598 0.22028 0.43195 1.00000
  Pb2 Pb 0.28402 0.77972 0.56805 1.00000
  Pb3 Pb 0.09352 0.11589 0.18703 1.00000
  Pb4 Pb 0.90648 0.88411 0.81297 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.15339 0.66601 0.30679 1.00000
  Tl3 Tl 0.84661 0.33399 0.69321 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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