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K8Rb6Hg

Alexandria ALEX

Alex-ID: agm005998548 · Space group: R-3 (#148)

Basic Information

Formula
K8Rb6Hg
Alex-ID
agm005998548
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,130.26
ų
Cell a
10.8705
Å
Cell b
10.8705
Å
Cell c
10.8705
Å
α angle
72.08
°
β angle
72.08
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Rb6Hg
K
8.00 · 53.3%
Rb
6.00 · 40.0%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-15.1896
eV
Raw total energy
-15.1896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
13.1480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

K3Hg K Rb

Computed at

2023-08-31 05:26:28.831050

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: agm005998548).

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 agm005998548
data_agm005998548
_cell_length_a     10.87049
_cell_length_b     10.87049
_cell_length_c     10.87049
_cell_angle_alpha  72.07884
_cell_angle_beta   72.07882
_cell_angle_gamma  72.07884
_cell_volume       1130.26101
_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 0.10461 0.67117 0.96366 1.00000
  K2 K 0.03634 0.89539 0.32883 1.00000
  K3 K 0.32883 0.03634 0.89539 1.00000
  K4 K 0.75807 0.75807 0.75807 1.00000
  K5 K 0.24193 0.24193 0.24193 1.00000
  K6 K 0.67117 0.96366 0.10461 1.00000
  K7 K 0.96366 0.10461 0.67117 1.00000
  K8 K 0.89539 0.32883 0.03634 1.00000
  Rb1 Rb 0.17527 0.44721 0.61584 1.00000
  Rb2 Rb 0.38416 0.82473 0.55279 1.00000
  Rb3 Rb 0.55279 0.38416 0.82473 1.00000
  Rb4 Rb 0.44721 0.61584 0.17527 1.00000
  Rb5 Rb 0.61584 0.17527 0.44721 1.00000
  Rb6 Rb 0.82473 0.55279 0.38416 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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