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K2SnHg6Pb

Alexandria ALEX

Alex-ID: agm004942425 · Space group: Fm-3m (#225)

Basic Information

Formula
K2SnHg6Pb
Alex-ID
agm004942425
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
406.17
ų
Cell a
8.3413
Å
Cell b
8.3412
Å
Cell c
8.3094
Å
α angle
59.78
°
β angle
59.78
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnHg6Pb
K
2.00 · 20.0%
Sn
1.00 · 10.0%
Hg
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-12.0386
eV
Raw total energy
-12.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.7483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K2Hg7 KHg2 K4Sn21Hg2 Pb

Computed at

2023-01-11 22:33:07.202519

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: agm004942425).

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 agm004942425
data_agm004942425
_cell_length_a     8.34134
_cell_length_b     8.34120
_cell_length_c     8.30936
_cell_angle_alpha  59.77867
_cell_angle_beta   59.77804
_cell_angle_gamma  89.96718
_cell_volume       406.17035
_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 0.25001 0.74999 0.50000 1.00000
  K2 K 0.74999 0.25001 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.24648 0.75352 0.00000 1.00000
  Hg2 Hg 0.75349 0.75349 0.00016 1.00000
  Hg3 Hg 0.24640 0.24640 0.50742 1.00000
  Hg4 Hg 0.75352 0.24648 1.00000 1.00000
  Hg5 Hg 0.24651 0.24651 0.99984 1.00000
  Hg6 Hg 0.75360 0.75360 0.49258 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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