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Tl2PtPb6

Alexandria ALEX

Alex-ID: agm005772018 · Space group: Amm2 (#38)

Basic Information

Formula
Tl2PtPb6
Alex-ID
agm005772018
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
267.16
ų
Cell a
3.6711
Å
Cell b
9.2924
Å
Cell c
9.1059
Å
α angle
120.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2PtPb6
Tl
2.00 · 22.2%
Pt
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-33.5697
eV
Raw total energy
-33.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

PtPb4 TlPb

Computed at

2023-07-09 06:39:40.999969

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: agm005772018).

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 agm005772018
data_agm005772018
_cell_length_a     3.67113
_cell_length_b     9.29242
_cell_length_c     9.10593
_cell_angle_alpha  120.67981
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.15776
_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 0.00000 0.32554 0.65894 1.00000
  Tl2 Tl 0.00000 0.66660 0.34106 1.00000
  Pt1 Pt 0.50000 0.01966 0.00000 1.00000
  Pb1 Pb 0.50000 0.62492 0.00000 1.00000
  Pb2 Pb 0.50000 0.35665 0.35869 1.00000
  Pb3 Pb 0.50000 0.99796 0.64131 1.00000
  Pb4 Pb 0.00000 0.25925 1.00000 1.00000
  Pb5 Pb 0.00000 0.75870 0.76794 1.00000
  Pb6 Pb 0.00000 0.99075 0.23206 1.00000
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