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Ba(TlPb2)4

Alexandria ALEX

Alex-ID: agm003672380 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(TlPb2)4
Alex-ID
agm003672380
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
430.43
ų
Cell a
6.3964
Å
Cell b
8.8046
Å
Cell c
8.8046
Å
α angle
82.42
°
β angle
68.70
°
γ angle
68.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(TlPb2)4
Ba
1.00 · 7.7%
Tl
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-42.0623
eV
Raw total energy
-42.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
4.8617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Tl2Pb7 TlPb BaPb3

Computed at

2022-04-20 20:44:06.057706

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: agm003672380).

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 agm003672380
data_agm003672380
_cell_length_a     6.39645
_cell_length_b     8.80456
_cell_length_c     8.80456
_cell_angle_alpha  82.41784
_cell_angle_beta   68.70032
_cell_angle_gamma  68.70032
_cell_volume       430.42762
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.35706 0.64294 1.00000
  Pb2 Pb 0.00000 0.64294 0.35706 1.00000
  Pb3 Pb 0.35706 0.64294 0.64294 1.00000
  Pb4 Pb 0.64294 0.35706 0.35706 1.00000
  Pb5 Pb 0.50000 0.78461 0.21539 1.00000
  Pb6 Pb 0.50000 0.21539 0.78461 1.00000
  Pb7 Pb 0.28461 0.21539 0.21539 1.00000
  Pb8 Pb 0.71539 0.78461 0.78461 1.00000
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