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LiTlPb

Alexandria ALEX

Alex-ID: agm003096887 · Space group: Fmmm (#69)

Basic Information

Formula
LiTlPb
Alex-ID
agm003096887
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
152.21
ų
Cell a
5.8716
Å
Cell b
5.8304
Å
Cell c
7.0527
Å
α angle
53.21
°
β angle
52.67
°
γ angle
74.12
°

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
0.0313
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-16.8473
eV
Raw total energy
-16.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_222_spg69

Decomposition

Li3TlPb2 TlPb Tl

Computed at

2015-06-26 22:43:05

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: agm003096887).

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 agm003096887
data_agm003096887
_cell_length_a     5.87164
_cell_length_b     5.83040
_cell_length_c     7.05269
_cell_angle_alpha  53.20503
_cell_angle_beta   52.67038
_cell_angle_gamma  74.12459
_cell_volume       152.20681
_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 0.33140 0.66860 0.33140 1.00000
  Pb2 Pb 0.66860 0.33140 0.66860 1.00000
  Tl1 Tl 0.16972 0.83028 0.83028 1.00000
  Tl2 Tl 0.83028 0.16972 0.16972 1.00000
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Li2 Li 0.75000 0.75000 0.75000 1.00000
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