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K(Rb2Hg)2

Alexandria ALEX

Alex-ID: agm100794847 · Space group: Cmmm (#65)

Basic Information

Formula
K(Rb2Hg)2
Alex-ID
agm100794847
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
421.14
ų
Cell a
7.9972
Å
Cell b
5.2837
Å
Cell c
10.7350
Å
α angle
90.00
°
β angle
111.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Rb2Hg)2
K
1.00 · 14.3%
Rb
4.00 · 57.1%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.1205
eV/atom
Corrected total energy
-6.5377
eV
Raw total energy
-6.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

Rb2Hg K5Hg3 Rb3Hg

Computed at

2025-04-18 03:07:42

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: agm100794847).

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 agm100794847
data_agm100794847
_cell_length_a     7.99717
_cell_length_b     5.28369
_cell_length_c     10.73500
_cell_angle_alpha  90.00000
_cell_angle_beta   111.80718
_cell_angle_gamma  90.00000
_cell_volume       421.14291
_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 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.67334 0.50000 0.34535 1.00000
  Rb2 Rb 0.32666 0.50000 0.65465 1.00000
  Rb3 Rb 0.88209 0.00000 0.76483 1.00000
  Rb4 Rb 0.11791 0.00000 0.23517 1.00000
  Hg1 Hg 0.80772 0.50000 0.00067 1.00000
  Hg2 Hg 0.19228 0.50000 0.99933 1.00000
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