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K4Hg12Pb

Alexandria ALEX

Alex-ID: agm006019663 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
K4Hg12Pb
Alex-ID
agm006019663
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
530.80
ų
Cell a
8.8346
Å
Cell b
8.8346
Å
Cell c
8.8346
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Hg12Pb
K
4.00 · 23.5%
Hg
12.00 · 70.6%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-14.8556
eV
Raw total energy
-14.8556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
8.7628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

K2Hg7 KHg2 Pb

Computed at

2023-08-07 16:25:13.510690

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: agm006019663).

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 agm006019663
data_agm006019663
_cell_length_a     8.83455
_cell_length_b     8.83455
_cell_length_c     8.83455
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       530.80140
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 1.00000 0.31019 0.31019 1.00000
  Hg2 Hg 0.00000 0.68981 0.68981 1.00000
  Hg3 Hg 0.68981 0.68981 0.00000 1.00000
  Hg4 Hg 0.31019 0.31019 1.00000 1.00000
  Hg5 Hg 0.31019 1.00000 0.31019 1.00000
  Hg6 Hg 0.68981 0.00000 0.68981 1.00000
  Hg7 Hg 0.50000 0.25000 0.75000 1.00000
  Hg8 Hg 0.50000 0.75000 0.25000 1.00000
  Hg9 Hg 0.75000 0.25000 0.50000 1.00000
  Hg10 Hg 0.25000 0.75000 0.50000 1.00000
  Hg11 Hg 0.75000 0.50000 0.25000 1.00000
  Hg12 Hg 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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