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K6LiHg8

Alexandria ALEX

Alex-ID: agm072931148 · Space group: P-1 (#2)

Basic Information

Formula
K6LiHg8
Alex-ID
agm072931148
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
528.60
ų
Cell a
8.1986
Å
Cell b
7.7731
Å
Cell c
9.7714
Å
α angle
115.74
°
β angle
97.30
°
γ angle
102.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6LiHg8
K
6.00 · 40.0%
Li
1.00 · 6.7%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-14.3941
eV
Raw total energy
-14.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_600_spg2

Decomposition

K5Hg7 LiHg KHg

Computed at

2024-10-06 18:41:13.388017

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: agm072931148).

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 agm072931148
data_agm072931148
_cell_length_a     8.19857
_cell_length_b     7.77314
_cell_length_c     9.77136
_cell_angle_alpha  115.74441
_cell_angle_beta   97.30410
_cell_angle_gamma  102.91157
_cell_volume       528.59802
_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 0.52850 0.61374 0.80119 1.00000
  K2 K 0.10657 0.24602 0.47480 1.00000
  K3 K 0.67992 0.17775 0.82830 1.00000
  K4 K 0.47151 0.38625 0.19882 1.00000
  K5 K 0.89344 0.75396 0.52522 1.00000
  K6 K 0.32008 0.82223 0.17172 1.00000
  Li1 Li 1.00000 0.99997 0.00001 1.00000
  Hg1 Hg 0.73384 0.07383 0.16498 1.00000
  Hg2 Hg 0.26615 0.92615 0.83505 1.00000
  Hg3 Hg 0.03669 0.42764 0.19439 1.00000
  Hg4 Hg 0.34395 0.75183 0.51008 1.00000
  Hg5 Hg 0.85773 0.71067 0.13518 1.00000
  Hg6 Hg 0.96328 0.57232 0.80561 1.00000
  Hg7 Hg 0.65605 0.24816 0.48994 1.00000
  Hg8 Hg 0.14227 0.28931 0.86483 1.00000
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