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K(Tl2Pb3)2

Alexandria ALEX

Alex-ID: agm003663431 · Space group: P-6m2 (#187)

Basic Information

Formula
K(Tl2Pb3)2
Alex-ID
agm003663431
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
377.72
ų
Cell a
4.8619
Å
Cell b
9.4714
Å
Cell c
9.4714
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Tl2Pb3)2
K
1.00 · 9.1%
Tl
4.00 · 36.4%
Pb
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-32.3404
eV
Raw total energy
-32.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

TlPb KPb2

Computed at

2022-04-08 11:24:12.358477

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: agm003663431).

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 agm003663431
data_agm003663431
_cell_length_a     4.86193
_cell_length_b     9.47142
_cell_length_c     9.47142
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.72010
_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 0.50000 0.80942 0.61884 1.00000
  Tl2 Tl 0.50000 0.38116 0.19058 1.00000
  Tl3 Tl 0.50000 0.80942 0.19058 1.00000
  Tl4 Tl 0.00000 0.33333 0.66667 1.00000
  Pb1 Pb 0.00000 0.53393 0.06786 1.00000
  Pb2 Pb 0.50000 0.58968 0.79484 1.00000
  Pb3 Pb 0.00000 0.53393 0.46607 1.00000
  Pb4 Pb 0.00000 0.93214 0.46607 1.00000
  Pb5 Pb 0.50000 0.20516 0.79484 1.00000
  Pb6 Pb 0.50000 0.20516 0.41032 1.00000
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