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K(AgPb3)2

Alexandria ALEX

Alex-ID: agm097937752 · Space group: P1 (#1)

Basic Information

Formula
K(AgPb3)2
Alex-ID
agm097937752
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.98
ų
Cell a
5.8324
Å
Cell b
5.9727
Å
Cell c
8.9428
Å
α angle
113.09
°
β angle
109.58
°
γ angle
81.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgPb3)2
K
1.00 · 11.1%
Ag
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-28.9029
eV
Raw total energy
-28.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_949_spg12

Decomposition

KPb2 Pb Ag

Computed at

2025-04-07 01:39:55

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: agm097937752).

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 agm097937752
data_agm097937752
_cell_length_a     5.83243
_cell_length_b     5.97274
_cell_length_c     8.94277
_cell_angle_alpha  113.08981
_cell_angle_beta   109.57646
_cell_angle_gamma  81.81701
_cell_volume       269.98379
_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 0.28772 0.22869 0.00725 1.00000
  Ag1 Ag 0.82549 0.08283 0.32326 1.00000
  Ag2 Ag 0.17340 0.94914 0.58713 1.00000
  Pb1 Pb 0.71092 0.72259 0.92545 1.00000
  Pb2 Pb 0.48995 0.48300 0.47677 1.00000
  Pb3 Pb 0.87726 0.53644 0.27265 1.00000
  Pb4 Pb 0.10394 0.53318 0.69937 1.00000
  Pb5 Pb 0.32889 0.87863 0.26730 1.00000
  Pb6 Pb 0.70243 0.08549 0.69082 1.00000
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