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LiTlPb

Alexandria ALEX

Alex-ID: agm003096871 · Space group: P1 (#1)

Basic Information

Formula
LiTlPb
Alex-ID
agm003096871
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.97
ų
Cell a
6.8265
Å
Cell b
6.1703
Å
Cell c
4.7379
Å
α angle
113.55
°
β angle
70.12
°
γ angle
119.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlPb
Pb
2.00 · 33.3%
Tl
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-16.7018
eV
Raw total energy
-16.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1193
eV
DOS at Fermi level
2.3772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

Li3TlPb2 TlPb Tl

Computed at

2015-06-27 00:09:14

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: agm003096871).

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 agm003096871
data_agm003096871
_cell_length_a     6.82654
_cell_length_b     6.17025
_cell_length_c     4.73792
_cell_angle_alpha  113.55049
_cell_angle_beta   70.12321
_cell_angle_gamma  119.25649
_cell_volume       156.97436
_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 0.46714 0.43405 0.27728 1.00000
  Pb2 Pb 0.10177 0.46345 0.97097 1.00000
  Tl1 Tl 0.92077 0.97393 0.30848 1.00000
  Tl2 Tl 0.29995 0.95039 0.61251 1.00000
  Li1 Li 0.60646 0.93875 0.95096 1.00000
  Li2 Li 0.78632 0.46211 0.62955 1.00000
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