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KPbCl5

Alexandria ALEX

Alex-ID: agm005755769 · Space group: C2/c (#15)

Basic Information

Formula
KPbCl5
Alex-ID
agm005755769
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
464.83
ų
Cell a
7.2291
Å
Cell b
7.2291
Å
Cell c
11.2386
Å
α angle
107.24
°
β angle
107.24
°
γ angle
111.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPbCl5
K
2.00 · 14.3%
Pb
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.4489
eV/atom
Corrected total energy
-42.4443
eV
Raw total energy
-42.4443
eV

Electronic Structure

Indirect band gap
1.2097
eV
Direct band gap
1.2438
eV
DOS at Fermi level
-0.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_793_spg9

Decomposition

K4Pb2Cl9 KCl7 PbCl2

Computed at

2023-07-13 23:47:29.153212

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: agm005755769).

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 agm005755769
data_agm005755769
_cell_length_a     7.22914
_cell_length_b     7.22914
_cell_length_c     11.23858
_cell_angle_alpha  107.24315
_cell_angle_beta   107.24314
_cell_angle_gamma  111.44385
_cell_volume       464.83173
_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 0.86956 0.63044 0.25000 1.00000
  K2 K 0.13044 0.36956 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.65635 0.78898 0.02446 1.00000
  Cl2 Cl 0.68564 0.31854 0.39218 1.00000
  Cl3 Cl 0.28898 0.15635 0.52446 1.00000
  Cl4 Cl 0.15036 0.34964 0.25000 1.00000
  Cl5 Cl 0.18146 0.81436 0.10782 1.00000
  Cl6 Cl 0.81854 0.18564 0.89218 1.00000
  Cl7 Cl 0.84964 0.65036 0.75000 1.00000
  Cl8 Cl 0.71102 0.84365 0.47554 1.00000
  Cl9 Cl 0.31436 0.68146 0.60782 1.00000
  Cl10 Cl 0.34365 0.21102 0.97554 1.00000
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