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K8AgPb2

Alexandria ALEX

Alex-ID: agm005874483 · Space group: C2/m (#12)

Basic Information

Formula
K8AgPb2
Alex-ID
agm005874483
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
524.00
ų
Cell a
6.1939
Å
Cell b
8.3876
Å
Cell c
11.4159
Å
α angle
112.45
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8AgPb2
K
8.00 · 72.7%
Ag
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-19.5583
eV
Raw total energy
-19.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
8.0774
Total magnetisation
1.0614
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

K2Ag3 K KPb

Computed at

2023-10-20 14:07:13

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: agm005874483).

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 agm005874483
data_agm005874483
_cell_length_a     6.19388
_cell_length_b     8.38762
_cell_length_c     11.41594
_cell_angle_alpha  112.44691
_cell_angle_beta   105.74057
_cell_angle_gamma  90.00001
_cell_volume       524.00015
_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 0.59774 0.75439 0.19547 1.00000
  K2 K 0.33405 0.62573 0.66810 1.00000
  K3 K 0.21169 0.12461 0.42338 1.00000
  K4 K 0.01575 0.26309 0.03149 1.00000
  K5 K 0.78831 0.87539 0.57662 1.00000
  K6 K 0.66595 0.37427 0.33190 1.00000
  K7 K 0.40226 0.24561 0.80453 1.00000
  K8 K 0.98425 0.73691 0.96851 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.16686 0.65251 0.33371 1.00000
  Pb2 Pb 0.83314 0.34749 0.66629 1.00000
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