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KHgPb3

Alexandria ALEX

Alex-ID: agm005809072 · Space group: I4mm (#107)

Basic Information

Formula
KHgPb3
Alex-ID
agm005809072
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
177.08
ų
Cell a
4.8575
Å
Cell b
4.8584
Å
Cell c
8.2565
Å
α angle
72.86
°
β angle
72.86
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgPb3
K
1.00 · 20.0%
Hg
1.00 · 20.0%
Pb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-13.0819
eV
Raw total energy
-13.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5080_spg8

Decomposition

KPb2 KHg2 Pb

Computed at

2023-07-07 18:23:39.813559

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: agm005809072).

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 agm005809072
data_agm005809072
_cell_length_a     4.85752
_cell_length_b     4.85838
_cell_length_c     8.25649
_cell_angle_alpha  72.85618
_cell_angle_beta   72.86156
_cell_angle_gamma  90.10479
_cell_volume       177.08393
_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 0.40923 0.21301 0.88655 1.00000
  Hg1 Hg 0.00216 0.80577 0.69958 1.00000
  Pb1 Pb 0.65057 0.95427 0.40400 1.00000
  Pb2 Pb 0.15095 0.45386 0.40406 1.00000
  Pb3 Pb 0.79485 0.59826 0.11694 1.00000
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