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K4Hg5Bi2

Alexandria ALEX

Alex-ID: agm005659775 · Space group: P2/m (#10)

Basic Information

Formula
K4Hg5Bi2
Alex-ID
agm005659775
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
418.35
ų
Cell a
5.3894
Å
Cell b
8.3438
Å
Cell c
9.3433
Å
α angle
84.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Hg5Bi2
K
4.00 · 36.4%
Hg
5.00 · 45.5%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2189
eV/atom
Corrected total energy
-16.3831
eV
Raw total energy
-16.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.4414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_421_spg10

Decomposition

K4HgBi2 K2Hg3Bi

Computed at

2023-06-21 19:34:33.198598

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: agm005659775).

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 agm005659775
data_agm005659775
_cell_length_a     5.38940
_cell_length_b     8.34384
_cell_length_c     9.34333
_cell_angle_alpha  84.68798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.34847
_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 0.50000 0.23560 0.58918 1.00000
  K2 K 0.50000 0.76177 0.87568 1.00000
  K3 K 0.50000 0.76440 0.41082 1.00000
  K4 K 0.50000 0.23823 0.12432 1.00000
  Hg1 Hg 0.00000 0.46229 0.34129 1.00000
  Hg2 Hg 0.00000 0.82997 0.11713 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.17003 0.88287 1.00000
  Hg5 Hg 0.00000 0.53771 0.65871 1.00000
  Bi1 Bi 0.00000 0.92580 0.65376 1.00000
  Bi2 Bi 0.00000 0.07420 0.34624 1.00000
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