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K6Hg5Bi

Alexandria ALEX

Alex-ID: agm006117366 · Space group: Immm (#71)

Basic Information

Formula
K6Hg5Bi
Alex-ID
agm006117366
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
457.95
ų
Cell a
5.8456
Å
Cell b
10.3164
Å
Cell c
10.3164
Å
α angle
117.97
°
β angle
106.54
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Hg5Bi
K
6.00 · 50.0%
Hg
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-14.9655
eV
Raw total energy
-14.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

K5Hg7 K3Bi KHg2

Computed at

2023-09-17 05:13:18.498277

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: agm006117366).

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 agm006117366
data_agm006117366
_cell_length_a     5.84562
_cell_length_b     10.31641
_cell_length_c     10.31639
_cell_angle_alpha  117.96778
_cell_angle_beta   106.54464
_cell_angle_gamma  106.54505
_cell_volume       457.94583
_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 0.24395 0.08260 0.40524 1.00000
  K2 K 0.75604 0.59476 0.91740 1.00000
  K3 K 0.73748 0.23709 0.23709 1.00000
  K4 K 0.26252 0.76291 0.76291 1.00000
  K5 K 0.24396 0.40524 0.08260 1.00000
  K6 K 0.75605 0.91740 0.59476 1.00000
  Hg1 Hg 0.50000 0.17684 0.82316 1.00000
  Hg2 Hg 1.00000 0.33013 0.66987 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.00000 0.66987 0.33013 1.00000
  Hg5 Hg 0.50000 0.82316 0.17684 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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