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K6Ag2Pb

Alexandria ALEX

Alex-ID: agm005808356 · Space group: Immm (#71)

Basic Information

Formula
K6Ag2Pb
Alex-ID
agm005808356
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
778.28
ų
Cell a
10.0927
Å
Cell b
10.0927
Å
Cell c
10.0927
Å
α angle
101.39
°
β angle
111.33
°
γ angle
116.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Ag2Pb
K
12.00 · 66.7%
Ag
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.0075
eV/atom
Corrected total energy
-32.1831
eV
Raw total energy
-32.1831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.9548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

K2Ag3 K KPb

Computed at

2023-07-08 07:34:33.874928

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: agm005808356).

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 agm005808356
data_agm005808356
_cell_length_a     10.09268
_cell_length_b     10.09268
_cell_length_c     10.09268
_cell_angle_alpha  101.38705
_cell_angle_beta   111.32580
_cell_angle_gamma  116.03331
_cell_volume       778.28306
_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 0.52558 0.81223 0.71335 1.00000
  K2 K 0.47442 0.18777 0.28665 1.00000
  K3 K 0.09889 0.81223 0.28665 1.00000
  K4 K 0.90111 0.18777 0.71335 1.00000
  K5 K 0.81011 0.05556 0.24546 1.00000
  K6 K 0.18989 0.94444 0.75454 1.00000
  K7 K 0.18989 0.43535 0.24546 1.00000
  K8 K 0.81011 0.56465 0.75454 1.00000
  K9 K 0.70181 0.33096 0.03276 1.00000
  K10 K 0.29819 0.66904 0.96724 1.00000
  K11 K 0.29819 0.33096 0.62915 1.00000
  K12 K 0.70181 0.66904 0.37085 1.00000
  Ag1 Ag 0.50000 0.11385 0.61385 1.00000
  Ag2 Ag 0.50000 0.88615 0.38615 1.00000
  Ag3 Ag 0.64365 0.64365 1.00000 1.00000
  Ag4 Ag 0.35635 0.35635 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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