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TlPb4

Alexandria ALEX

Alex-ID: agm005526596 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
TlPb4
Alex-ID
agm005526596
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
693.77
ų
Cell a
9.6593
Å
Cell b
9.6593
Å
Cell c
9.6593
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPb4
Pb
16.00 · 80.0%
Tl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
0.1523
eV/atom
Corrected total energy
-65.7525
eV
Raw total energy
-65.7525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
12.3696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

TlPb5 Tl2Pb7

Computed at

2023-10-30 21:37:43

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: agm005526596).

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 agm005526596
data_agm005526596
_cell_length_a     9.65932
_cell_length_b     9.65932
_cell_length_c     9.65932
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       693.77317
_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
  Pb1 Pb 0.65492 0.65492 0.65492 1.00000
  Pb2 Pb 0.34508 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.34508 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.34508 1.00000
  Pb5 Pb 0.66053 0.66053 1.00000 1.00000
  Pb6 Pb 0.33947 0.33947 0.00000 1.00000
  Pb7 Pb 0.66053 1.00000 0.66053 1.00000
  Pb8 Pb 0.33947 0.00000 0.33947 1.00000
  Pb9 Pb 1.00000 0.66053 0.66053 1.00000
  Pb10 Pb 0.00000 0.33947 0.33947 1.00000
  Pb11 Pb 0.25000 0.74999 0.50000 1.00000
  Pb12 Pb 0.75001 0.25000 0.50000 1.00000
  Pb13 Pb 0.74999 0.50000 0.25000 1.00000
  Pb14 Pb 0.25000 0.50000 0.75001 1.00000
  Pb15 Pb 0.50000 0.25000 0.74999 1.00000
  Pb16 Pb 0.50000 0.75001 0.25000 1.00000
  Tl1 Tl 0.32126 0.32126 0.32126 1.00000
  Tl2 Tl 0.67874 0.00000 0.00000 1.00000
  Tl3 Tl 1.00000 0.67874 1.00000 1.00000
  Tl4 Tl 1.00000 1.00000 0.67874 1.00000
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