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K5(Hg6Pb)2

Alexandria ALEX

Alex-ID: agm005685601 · Space group: C2/m (#12)

Basic Information

Formula
K5(Hg6Pb)2
Alex-ID
agm005685601
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.73
ų
Cell a
8.2006
Å
Cell b
8.0728
Å
Cell c
10.4187
Å
α angle
67.21
°
β angle
81.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(Hg6Pb)2
K
5.00 · 26.3%
Hg
12.00 · 63.2%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.1390
eV/atom
Corrected total energy
-19.9000
eV
Raw total energy
-19.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

K2Hg7 KHg2 Pb

Computed at

2023-06-25 21:39:22.380163

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: agm005685601).

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 agm005685601
data_agm005685601
_cell_length_a     8.20056
_cell_length_b     8.07282
_cell_length_c     10.41870
_cell_angle_alpha  67.20598
_cell_angle_beta   81.54447
_cell_angle_gamma  89.99999
_cell_volume       627.72909
_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 0.58251 0.76244 0.47513 1.00000
  K2 K 0.04541 0.69422 0.61155 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.95459 0.30578 0.38845 1.00000
  K5 K 0.41749 0.23756 0.52487 1.00000
  Hg1 Hg 0.03451 0.11719 0.76562 1.00000
  Hg2 Hg 0.72806 0.35617 0.69392 1.00000
  Hg3 Hg 0.72806 0.94991 0.69392 1.00000
  Hg4 Hg 0.34690 0.41497 0.78433 1.00000
  Hg5 Hg 0.34690 0.80070 0.78433 1.00000
  Hg6 Hg 0.68018 0.54834 0.90331 1.00000
  Hg7 Hg 0.31982 0.45166 0.09669 1.00000
  Hg8 Hg 0.65310 0.58503 0.21567 1.00000
  Hg9 Hg 0.65310 0.19930 0.21567 1.00000
  Hg10 Hg 0.27194 0.64383 0.30608 1.00000
  Hg11 Hg 0.27194 0.05009 0.30608 1.00000
  Hg12 Hg 0.96549 0.88281 0.23438 1.00000
  Pb1 Pb 0.00000 0.70028 1.00000 1.00000
  Pb2 Pb 1.00000 0.29972 0.00000 1.00000
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