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K4Rb5Hg3

Alexandria ALEX

Alex-ID: agm005693249 · Space group: C2/m (#12)

Basic Information

Formula
K4Rb5Hg3
Alex-ID
agm005693249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
726.80
ų
Cell a
7.0289
Å
Cell b
11.2335
Å
Cell c
10.3906
Å
α angle
110.03
°
β angle
90.00
°
γ angle
108.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb5Hg3
K
4.00 · 33.3%
Rb
5.00 · 41.7%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-11.2520
eV
Raw total energy
-11.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_59_spg12

Decomposition

Rb3Hg K3Hg

Computed at

2023-06-29 12:54:44.052694

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: agm005693249).

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 agm005693249
data_agm005693249
_cell_length_a     7.02892
_cell_length_b     11.23353
_cell_length_c     10.39059
_cell_angle_alpha  110.03465
_cell_angle_beta   90.00000
_cell_angle_gamma  108.23131
_cell_volume       726.79553
_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 0.88253 0.76505 0.02400 1.00000
  K2 K 0.80877 0.61753 0.55000 1.00000
  K3 K 0.19123 0.38247 0.45000 1.00000
  K4 K 0.11747 0.23495 0.97600 1.00000
  Rb1 Rb 0.43204 0.86407 0.77692 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.33039 0.66079 0.22024 1.00000
  Rb4 Rb 0.66961 0.33921 0.77976 1.00000
  Rb5 Rb 0.56796 0.13593 0.22308 1.00000
  Hg1 Hg 0.73583 0.47165 0.18013 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.26417 0.52835 0.81987 1.00000
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