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K2PbCl6

Alexandria ALEX

Alex-ID: agm014401533 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
K2PbCl6
Alex-ID
agm014401533
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
707.44
ų
Cell a
8.0549
Å
Cell b
7.6232
Å
Cell c
11.5210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PbCl6
K
4.00 · 22.2%
Pb
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.6636
eV/atom
Corrected total energy
-56.8167
eV
Raw total energy
-56.8167
eV

Electronic Structure

Indirect band gap
1.7505
eV
Direct band gap
1.7505
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_479_spg14

Decomposition

K4Pb2Cl9 KCl7 PbCl2

Computed at

2025-02-28 13:33:31

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: agm014401533).

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 agm014401533
data_agm014401533
_cell_length_a     8.05487
_cell_length_b     7.62325
_cell_length_c     11.52101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       707.43932
_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 0.50000 0.79083 1.00000
  K2 K 0.50000 0.00000 0.70917 1.00000
  K3 K 0.50000 0.00000 0.29083 1.00000
  K4 K 0.00000 0.50000 0.20917 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.31613 0.64125 0.34152 1.00000
  Cl2 Cl 0.31613 0.64125 0.65848 1.00000
  Cl3 Cl 0.18153 0.72400 0.00000 1.00000
  Cl4 Cl 0.68153 0.77600 0.50000 1.00000
  Cl5 Cl 0.81613 0.85875 0.84152 1.00000
  Cl6 Cl 0.81613 0.85875 0.15848 1.00000
  Cl7 Cl 0.68387 0.35875 0.65848 1.00000
  Cl8 Cl 0.68387 0.35875 0.34152 1.00000
  Cl9 Cl 0.81847 0.27600 0.00000 1.00000
  Cl10 Cl 0.31847 0.22400 0.50000 1.00000
  Cl11 Cl 0.18387 0.14125 0.15848 1.00000
  Cl12 Cl 0.18387 0.14125 0.84152 1.00000
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