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K3Tl7Pb2

Alexandria ALEX

Alex-ID: agm003352425 · Space group: R-3m (#166)

Basic Information

Formula
K3Tl7Pb2
Alex-ID
agm003352425
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.26
ų
Cell a
6.7630
Å
Cell b
6.7630
Å
Cell c
11.4003
Å
α angle
72.75
°
β angle
72.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl7Pb2
K
3.00 · 25.0%
Tl
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.0764
eV/atom
Corrected total energy
-28.2044
eV
Raw total energy
-28.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

K6Tl17 KTlPb Tl

Computed at

2022-02-02 22:29:46.783027

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: agm003352425).

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 agm003352425
data_agm003352425
_cell_length_a     6.76301
_cell_length_b     6.76301
_cell_length_c     11.40031
_cell_angle_alpha  72.74559
_cell_angle_beta   72.74559
_cell_angle_gamma  60.00000
_cell_volume       424.25952
_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
  K2 K 0.85798 0.85798 0.42607 1.00000
  K3 K 0.14202 0.14202 0.57393 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.92430 0.41210 0.25150 1.00000
  Tl3 Tl 0.41210 0.92430 0.25150 1.00000
  Tl4 Tl 0.41210 0.41210 0.25150 1.00000
  Tl5 Tl 0.07570 0.58790 0.74850 1.00000
  Tl6 Tl 0.58790 0.58790 0.74850 1.00000
  Tl7 Tl 0.58790 0.07570 0.74850 1.00000
  Pb1 Pb 0.66314 0.66314 0.01058 1.00000
  Pb2 Pb 0.33686 0.33686 0.98942 1.00000
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