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Tl2Pd5Pb2

Alexandria ALEX

Alex-ID: agm005567705 · Space group: P-1 (#2)

Basic Information

Formula
Tl2Pd5Pb2
Alex-ID
agm005567705
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.44
ų
Cell a
3.2331
Å
Cell b
7.1076
Å
Cell c
9.8495
Å
α angle
81.15
°
β angle
99.61
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pd5Pb2
Tl
2.00 · 22.2%
Pd
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2472
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-38.0865
eV
Raw total energy
-38.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.3960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_505_spg12

Decomposition

PdPb Tl2Pd3

Computed at

2023-06-03 04:41:08.898674

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: agm005567705).

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 agm005567705
data_agm005567705
_cell_length_a     3.23310
_cell_length_b     7.10755
_cell_length_c     9.84955
_cell_angle_alpha  81.15126
_cell_angle_beta   99.61102
_cell_angle_gamma  90.08992
_cell_volume       220.43622
_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 0.15516 0.81836 0.31681 1.00000
  Tl2 Tl 0.84484 0.18164 0.68319 1.00000
  Pd1 Pd 0.05775 0.60305 0.11234 1.00000
  Pd2 Pd 0.70035 0.11079 0.40208 1.00000
  Pd3 Pd 0.29965 0.88921 0.59792 1.00000
  Pd4 Pd 0.94225 0.39695 0.88766 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.56593 0.26622 0.12926 1.00000
  Pb2 Pb 0.43407 0.73378 0.87074 1.00000
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