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K2Rb5Hg4

Alexandria ALEX

Alex-ID: agm005668307 · Space group: Immm (#71)

Basic Information

Formula
K2Rb5Hg4
Alex-ID
agm005668307
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
612.59
ų
Cell a
5.0883
Å
Cell b
9.4689
Å
Cell c
13.8034
Å
α angle
110.05
°
β angle
100.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5Hg4
K
2.00 · 18.2%
Rb
5.00 · 45.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-9.7790
eV
Raw total energy
-9.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4412
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Rb2Hg K5Hg3 KHg

Computed at

2023-06-24 07:11:59.720314

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: agm005668307).

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 agm005668307
data_agm005668307
_cell_length_a     5.08830
_cell_length_b     9.46890
_cell_length_c     13.80337
_cell_angle_alpha  110.05268
_cell_angle_beta   100.62111
_cell_angle_gamma  90.00000
_cell_volume       612.59416
_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 0.42392 0.42380 0.84784 1.00000
  K2 K 0.57608 0.57620 0.15216 1.00000
  Rb1 Rb 0.83122 0.06066 0.66244 1.00000
  Rb2 Rb 0.16878 0.93934 0.33756 1.00000
  Rb3 Rb 0.83110 0.60118 0.66221 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.16890 0.39882 0.33779 1.00000
  Hg1 Hg 0.28736 0.28704 0.57472 1.00000
  Hg2 Hg 0.00001 0.33268 0.00002 1.00000
  Hg3 Hg 0.71264 0.71296 0.42528 1.00000
  Hg4 Hg 0.99999 0.66732 0.99998 1.00000
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