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K(RbHg2)2

Alexandria ALEX

Alex-ID: agm023549072 · Space group: R-3m (#166)

Basic Information

Formula
K(RbHg2)2
Alex-ID
agm023549072
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.19
ų
Cell a
12.3280
Å
Cell b
12.3280
Å
Cell c
12.3280
Å
α angle
25.17
°
β angle
25.17
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(RbHg2)2
K
1.00 · 14.3%
Rb
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-5.9227
eV
Raw total energy
-5.9227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

KHg2 RbHg

Computed at

2025-05-02 13:38:29

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: agm023549072).

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 agm023549072
data_agm023549072
_cell_length_a     12.32800
_cell_length_b     12.32800
_cell_length_c     12.32800
_cell_angle_alpha  25.16885
_cell_angle_beta   25.16885
_cell_angle_gamma  25.16885
_cell_volume       298.19222
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.88387 0.88387 0.88387 1.00000
  Rb2 Rb 0.11613 0.11613 0.11613 1.00000
  Hg1 Hg 0.27936 0.27936 0.27936 1.00000
  Hg2 Hg 0.72064 0.72064 0.72064 1.00000
  Hg3 Hg 0.38658 0.38658 0.38658 1.00000
  Hg4 Hg 0.61342 0.61342 0.61342 1.00000
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