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K2Tl16Pb

Alexandria ALEX

Alex-ID: agm005819600 · Space group: R3m (#160)

Basic Information

Formula
K2Tl16Pb
Alex-ID
agm005819600
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
634.98
ų
Cell a
8.6782
Å
Cell b
8.6782
Å
Cell c
8.6782
Å
α angle
81.74
°
β angle
81.74
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl16Pb
K
2.00 · 10.5%
Tl
16.00 · 84.2%
Pb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-44.1529
eV
Raw total energy
-44.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C16_8_spg160

Decomposition

K6Tl17 KTlPb Tl

Computed at

2023-07-20 22:43:39.751162

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: agm005819600).

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 agm005819600
data_agm005819600
_cell_length_a     8.67815
_cell_length_b     8.67815
_cell_length_c     8.67815
_cell_angle_alpha  81.73633
_cell_angle_beta   81.73634
_cell_angle_gamma  81.73634
_cell_volume       634.97927
_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 0.66775 0.66775 0.66775 1.00000
  K2 K 0.33712 0.33712 0.33712 1.00000
  Tl1 Tl 0.70437 0.99821 0.29600 1.00000
  Tl2 Tl 0.99821 0.29600 0.70437 1.00000
  Tl3 Tl 0.29600 0.70437 0.99821 1.00000
  Tl4 Tl 0.99821 0.70437 0.29600 1.00000
  Tl5 Tl 0.70437 0.29600 0.99821 1.00000
  Tl6 Tl 0.29600 0.99821 0.70437 1.00000
  Tl7 Tl 0.36915 0.81995 0.36915 1.00000
  Tl8 Tl 0.81995 0.36915 0.36915 1.00000
  Tl9 Tl 0.36915 0.36915 0.81995 1.00000
  Tl10 Tl 0.65063 0.12675 0.65063 1.00000
  Tl11 Tl 0.12675 0.65063 0.65063 1.00000
  Tl12 Tl 0.65063 0.65063 0.12675 1.00000
  Tl13 Tl 0.01255 0.48563 0.01255 1.00000
  Tl14 Tl 0.48563 0.01255 0.01255 1.00000
  Tl15 Tl 0.01255 0.01255 0.48563 1.00000
  Tl16 Tl 0.09740 0.09740 0.09740 1.00000
  Pb1 Pb 0.90359 0.90359 0.90359 1.00000
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