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K5(LiHg6)2

Alexandria ALEX

Alex-ID: agm005685449 · Space group: C2/m (#12)

Basic Information

Formula
K5(LiHg6)2
Alex-ID
agm005685449
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.16
ų
Cell a
7.4593
Å
Cell b
9.1128
Å
Cell c
9.7558
Å
α angle
62.16
°
β angle
85.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(LiHg6)2
K
5.00 · 26.3%
Li
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-17.1969
eV
Raw total energy
-17.1969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

KHg2 LiHg

Computed at

2023-06-25 23:45:10.278321

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: agm005685449).

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 agm005685449
data_agm005685449
_cell_length_a     7.45935
_cell_length_b     9.11279
_cell_length_c     9.75580
_cell_angle_alpha  62.15736
_cell_angle_beta   85.58655
_cell_angle_gamma  90.00000
_cell_volume       584.15859
_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 0.55577 0.75250 0.49500 1.00000
  K2 K 0.04236 0.70962 0.58076 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.95764 0.29038 0.41924 1.00000
  K5 K 0.44423 0.24750 0.50500 1.00000
  Li1 Li 0.00000 0.71438 0.00000 1.00000
  Li2 Li 1.00000 0.28562 1.00000 1.00000
  Hg1 Hg 0.04145 0.08894 0.82212 1.00000
  Hg2 Hg 0.73936 0.35705 0.73794 1.00000
  Hg3 Hg 0.73936 0.90501 0.73794 1.00000
  Hg4 Hg 0.32252 0.38206 0.78170 1.00000
  Hg5 Hg 0.32252 0.83624 0.78170 1.00000
  Hg6 Hg 0.71657 0.52350 0.95301 1.00000
  Hg7 Hg 0.28343 0.47650 0.04699 1.00000
  Hg8 Hg 0.67748 0.61794 0.21830 1.00000
  Hg9 Hg 0.67748 0.16376 0.21830 1.00000
  Hg10 Hg 0.26064 0.64295 0.26206 1.00000
  Hg11 Hg 0.26064 0.09499 0.26206 1.00000
  Hg12 Hg 0.95855 0.91106 0.17788 1.00000
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