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K(Tl2Pb)4

Alexandria ALEX

Alex-ID: agm006079062 · Space group: I4/mmm (#139)

Basic Information

Formula
K(Tl2Pb)4
Alex-ID
agm006079062
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
434.03
ų
Cell a
6.6524
Å
Cell b
8.7355
Å
Cell c
8.7355
Å
α angle
81.66
°
β angle
67.62
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Tl2Pb)4
K
1.00 · 7.7%
Tl
8.00 · 61.5%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-34.9526
eV
Raw total energy
-34.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

TlPb KPb2 Tl

Computed at

2023-08-30 11:10:32.944206

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: agm006079062).

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 agm006079062
data_agm006079062
_cell_length_a     6.65236
_cell_length_b     8.73548
_cell_length_c     8.73548
_cell_angle_alpha  81.66368
_cell_angle_beta   67.61880
_cell_angle_gamma  67.61881
_cell_volume       434.03423
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.35467 0.64533 1.00000
  Tl2 Tl 0.00000 0.64533 0.35467 1.00000
  Tl3 Tl 0.35467 0.64533 0.64533 1.00000
  Tl4 Tl 0.64533 0.35467 0.35467 1.00000
  Tl5 Tl 0.50000 0.78833 0.21167 1.00000
  Tl6 Tl 0.50000 0.21167 0.78833 1.00000
  Tl7 Tl 0.28833 0.21167 0.21167 1.00000
  Tl8 Tl 0.71167 0.78833 0.78833 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
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