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K(PbCl4)2

Alexandria ALEX

Alex-ID: agm005962745 · Space group: P-3m1 (#164)

Basic Information

Formula
K(PbCl4)2
Alex-ID
agm005962745
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
441.20
ų
Cell a
8.5808
Å
Cell b
7.7070
Å
Cell c
7.7053
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PbCl4)2
K
1.00 · 9.1%
Pb
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-1.3199
eV/atom
Corrected total energy
-33.0685
eV
Raw total energy
-33.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_9_spg164

Decomposition

K4Pb2Cl9 KCl7 PbCl2

Computed at

2023-09-26 01:01:00

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: agm005962745).

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 agm005962745
data_agm005962745
_cell_length_a     8.58077
_cell_length_b     7.70700
_cell_length_c     7.70528
_cell_angle_alpha  120.02172
_cell_angle_beta   89.99571
_cell_angle_gamma  90.00213
_cell_volume       441.20000
_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 0.99999 1.00000
  Pb1 Pb 0.21277 0.33334 0.66673 1.00000
  Pb2 Pb 0.78723 0.66666 0.33326 1.00000
  Cl1 Cl 0.07816 0.66665 0.33336 1.00000
  Cl2 Cl 0.92184 0.33335 0.66661 1.00000
  Cl3 Cl 0.70442 0.84670 0.15334 1.00000
  Cl4 Cl 0.29554 0.15333 0.30662 1.00000
  Cl5 Cl 0.29556 0.69338 0.84665 1.00000
  Cl6 Cl 0.29558 0.15330 0.84665 1.00000
  Cl7 Cl 0.70446 0.84667 0.69337 1.00000
  Cl8 Cl 0.70444 0.30662 0.15334 1.00000
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