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KAg2PbCl8

Alexandria ALEX

Alex-ID: agm004890797 · Space group: I-4 (#82)

Basic Information

Formula
KAg2PbCl8
Alex-ID
agm004890797
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
336.89
ų
Cell a
7.2761
Å
Cell b
7.2761
Å
Cell c
8.1831
Å
α angle
116.40
°
β angle
116.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2PbCl8
K
1.00 · 8.3%
Ag
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-1.1138
eV/atom
Corrected total energy
-33.9097
eV
Raw total energy
-33.9097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3983
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_398_spg82

Decomposition

AgCl2 KAgCl3 KCl7 PbCl2

Computed at

2022-12-23 09:45:37.717543

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: agm004890797).

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 agm004890797
data_agm004890797
_cell_length_a     7.27615
_cell_length_b     7.27615
_cell_length_c     8.18305
_cell_angle_alpha  116.39687
_cell_angle_beta   116.39687
_cell_angle_gamma  90.00000
_cell_volume       336.88606
_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 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.68156 0.82274 0.04466 1.00000
  Cl2 Cl 0.36310 0.22192 0.04466 1.00000
  Cl3 Cl 0.58413 0.70952 0.53243 1.00000
  Cl4 Cl 0.94830 0.82291 0.53243 1.00000
  Cl5 Cl 0.17709 0.41587 0.46757 1.00000
  Cl6 Cl 0.29048 0.05170 0.46757 1.00000
  Cl7 Cl 0.17726 0.63690 0.95534 1.00000
  Cl8 Cl 0.77808 0.31844 0.95534 1.00000
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