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K3(Tl2Pb)2

Alexandria ALEX

Alex-ID: agm005648177 · Space group: C2/c (#15)

Basic Information

Formula
K3(Tl2Pb)2
Alex-ID
agm005648177
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
653.65
ų
Cell a
6.8902
Å
Cell b
10.0608
Å
Cell c
10.0608
Å
α angle
70.17
°
β angle
85.97
°
γ angle
85.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Tl2Pb)2
K
6.00 · 33.3%
Tl
8.00 · 44.4%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-41.8305
eV
Raw total energy
-41.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
8.2047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_368_spg15

Decomposition

K6Tl17 KTlPb KPb

Computed at

2023-06-27 06:23:56.020603

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: agm005648177).

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 agm005648177
data_agm005648177
_cell_length_a     6.89024
_cell_length_b     10.06076
_cell_length_c     10.06076
_cell_angle_alpha  70.17358
_cell_angle_beta   85.96677
_cell_angle_gamma  85.96678
_cell_volume       653.65389
_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 0.91196 0.98326 0.78835 1.00000
  K2 K 0.58804 0.21165 0.01674 1.00000
  K3 K 0.08804 0.01674 0.21165 1.00000
  K4 K 0.41196 0.78835 0.98326 1.00000
  K5 K 0.25000 0.56349 0.43651 1.00000
  K6 K 0.75000 0.43651 0.56349 1.00000
  Tl1 Tl 0.41865 0.14519 0.70442 1.00000
  Tl2 Tl 0.08135 0.29558 0.85481 1.00000
  Tl3 Tl 0.58135 0.85481 0.29558 1.00000
  Tl4 Tl 0.91865 0.70442 0.14519 1.00000
  Tl5 Tl 0.87754 0.79869 0.54658 1.00000
  Tl6 Tl 0.62246 0.45342 0.20131 1.00000
  Tl7 Tl 0.12246 0.20131 0.45342 1.00000
  Tl8 Tl 0.37754 0.54658 0.79869 1.00000
  Pb1 Pb 0.34909 0.87378 0.58512 1.00000
  Pb2 Pb 0.15091 0.41488 0.12622 1.00000
  Pb3 Pb 0.65091 0.12622 0.41488 1.00000
  Pb4 Pb 0.84909 0.58512 0.87378 1.00000
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