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Li3TlPb3

Alexandria ALEX

Alex-ID: agm044759734 · Space group: R3m (#160)

Basic Information

Formula
Li3TlPb3
Alex-ID
agm044759734
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
168.37
ų
Cell a
6.0332
Å
Cell b
6.0332
Å
Cell c
6.0332
Å
α angle
109.58
°
β angle
109.58
°
γ angle
109.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TlPb3
Li
3.00 · 42.9%
Tl
1.00 · 14.3%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-20.4384
eV
Raw total energy
-20.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
2.6837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_1_spg160

Decomposition

Li6TlPb5 TlPb

Computed at

2024-12-28 03:19:15

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: agm044759734).

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 agm044759734
data_agm044759734
_cell_length_a     6.03322
_cell_length_b     6.03322
_cell_length_c     6.03322
_cell_angle_alpha  109.57995
_cell_angle_beta   109.57995
_cell_angle_gamma  109.57995
_cell_volume       168.37033
_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 0.05537 0.56557 0.05537 1.00000
  Li2 Li 0.05537 0.05537 0.56557 1.00000
  Li3 Li 0.56557 0.05537 0.05537 1.00000
  Tl1 Tl 0.15379 0.15379 0.15379 1.00000
  Pb1 Pb 0.55858 0.02755 0.55858 1.00000
  Pb2 Pb 0.55858 0.55858 0.02755 1.00000
  Pb3 Pb 0.02755 0.55858 0.55858 1.00000
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