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TlPdPb3

Alexandria ALEX

Alex-ID: agm005755000 · Space group: P2_1/m (#11)

Basic Information

Formula
TlPdPb3
Alex-ID
agm005755000
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
288.54
ų
Cell a
4.5151
Å
Cell b
8.5869
Å
Cell c
8.2177
Å
α angle
115.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPdPb3
Tl
2.00 · 20.0%
Pd
2.00 · 20.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.0989
eV/atom
Corrected total energy
-38.3573
eV
Raw total energy
-38.3573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.7419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5498_spg11

Decomposition

PdPb2 TlPb

Computed at

2023-07-05 10:23:51.502157

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: agm005755000).

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 agm005755000
data_agm005755000
_cell_length_a     4.51513
_cell_length_b     8.58687
_cell_length_c     8.21768
_cell_angle_alpha  115.09076
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99996
_cell_volume       288.54165
_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 0.75000 0.76688 0.65828 1.00000
  Tl2 Tl 0.25000 0.23312 0.34172 1.00000
  Pd1 Pd 0.75000 0.60666 0.09135 1.00000
  Pd2 Pd 0.25000 0.39334 0.90865 1.00000
  Pb1 Pb 0.25000 0.59496 0.30104 1.00000
  Pb2 Pb 0.75000 0.40504 0.69896 1.00000
  Pb3 Pb 0.25000 0.04560 0.66752 1.00000
  Pb4 Pb 0.75000 0.23546 0.02007 1.00000
  Pb5 Pb 0.75000 0.95440 0.33248 1.00000
  Pb6 Pb 0.25000 0.76454 0.97993 1.00000
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