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Tl2Pb3

Alexandria ALEX

Alex-ID: agm005507465 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl2Pb3
Alex-ID
agm005507465
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
325.40
ų
Cell a
14.5178
Å
Cell b
12.2449
Å
Cell c
8.1536
Å
α angle
88.38
°
β angle
57.47
°
γ angle
34.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pb3
Tl
4.00 · 40.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
0.0866
eV/atom
Corrected total energy
-30.8492
eV
Raw total energy
-30.8492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.1293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_246_spg43

Decomposition

Tl2Pb7 TlPb

Computed at

2023-03-20 14:58:05.517190

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: agm005507465).

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 agm005507465
data_agm005507465
_cell_length_a     14.51781
_cell_length_b     12.24494
_cell_length_c     8.15362
_cell_angle_alpha  88.37760
_cell_angle_beta   57.46945
_cell_angle_gamma  34.15295
_cell_volume       325.39571
_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
  Tl1 Tl 0.28118 0.80194 0.36248 1.00000
  Tl2 Tl 0.55439 0.36248 0.80194 1.00000
  Tl3 Tl 0.44806 0.96882 0.69561 1.00000
  Tl4 Tl 0.88752 0.69561 0.96882 1.00000
  Pb1 Pb 0.87006 0.32348 0.41678 1.00000
  Pb2 Pb 0.38968 0.41678 0.32348 1.00000
  Pb3 Pb 0.92652 0.37994 0.86032 1.00000
  Pb4 Pb 0.83322 0.86032 0.37994 1.00000
  Pb5 Pb 0.90469 0.09531 0.09531 1.00000
  Pb6 Pb 0.15469 0.34531 0.34531 1.00000
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