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Tl(PdPb2)6

Alexandria ALEX

Alex-ID: agm003686239 · Space group: R-3m (#166)

Basic Information

Formula
Tl(PdPb2)6
Alex-ID
agm003686239
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.21
ų
Cell a
8.4351
Å
Cell b
8.4351
Å
Cell c
8.4351
Å
α angle
106.52
°
β angle
106.52
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(PdPb2)6
Tl
1.00 · 5.3%
Pd
6.00 · 31.6%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-79.8559
eV
Raw total energy
-79.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

PdPb2 Tl

Computed at

2022-04-13 04:47:10.862785

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: agm003686239).

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 agm003686239
data_agm003686239
_cell_length_a     8.43509
_cell_length_b     8.43509
_cell_length_c     8.43509
_cell_angle_alpha  106.52070
_cell_angle_beta   106.52070
_cell_angle_gamma  106.52070
_cell_volume       506.21366
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.69906 0.28475 0.28475 1.00000
  Pd2 Pd 0.28475 0.28475 0.69906 1.00000
  Pd3 Pd 0.28475 0.69906 0.28475 1.00000
  Pd4 Pd 0.71525 0.71525 0.30094 1.00000
  Pd5 Pd 0.30094 0.71525 0.71525 1.00000
  Pd6 Pd 0.71525 0.30094 0.71525 1.00000
  Pb1 Pb 0.87570 0.12430 0.50000 1.00000
  Pb2 Pb 0.85731 0.60086 0.60086 1.00000
  Pb3 Pb 0.60086 0.60086 0.85731 1.00000
  Pb4 Pb 0.39914 0.14269 0.39914 1.00000
  Pb5 Pb 0.39914 0.39914 0.14269 1.00000
  Pb6 Pb 0.14269 0.39914 0.39914 1.00000
  Pb7 Pb 0.12430 0.50000 0.87570 1.00000
  Pb8 Pb 0.50000 0.87570 0.12430 1.00000
  Pb9 Pb 0.12430 0.87570 0.50000 1.00000
  Pb10 Pb 0.87570 0.50000 0.12430 1.00000
  Pb11 Pb 0.50000 0.12430 0.87570 1.00000
  Pb12 Pb 0.60086 0.85731 0.60086 1.00000
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