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K3Rb5Hg2

Alexandria ALEX

Alex-ID: agm005604543 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K3Rb5Hg2
Alex-ID
agm005604543
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
1,308.83
ų
Cell a
5.4039
Å
Cell b
15.5628
Å
Cell c
15.5628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb5Hg2
K
6.00 · 30.0%
Rb
10.00 · 50.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-18.9428
eV
Raw total energy
-18.9428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_3_spg127

Decomposition

Rb3Hg K3Hg Rb

Computed at

2023-06-24 14:29:12.380219

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: agm005604543).

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 agm005604543
data_agm005604543
_cell_length_a     5.40392
_cell_length_b     15.56277
_cell_length_c     15.56277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1308.82796
_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 0.32652 0.82652 1.00000
  K2 K 0.00000 0.67348 0.17348 1.00000
  K3 K 0.00000 0.17348 0.32652 1.00000
  K4 K 0.00000 0.82652 0.67348 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.50000 0.21692 0.07224 1.00000
  Rb2 Rb 0.50000 0.78308 0.92776 1.00000
  Rb3 Rb 0.50000 0.92776 0.21692 1.00000
  Rb4 Rb 0.50000 0.07224 0.78308 1.00000
  Rb5 Rb 0.50000 0.28308 0.57224 1.00000
  Rb6 Rb 0.50000 0.71692 0.42776 1.00000
  Rb7 Rb 0.50000 0.57224 0.71692 1.00000
  Rb8 Rb 0.50000 0.42776 0.28308 1.00000
  Rb9 Rb 0.50000 0.00000 0.50000 1.00000
  Rb10 Rb 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.12508 0.62508 1.00000
  Hg2 Hg 0.00000 0.87492 0.37492 1.00000
  Hg3 Hg 0.00000 0.37492 0.12508 1.00000
  Hg4 Hg 0.00000 0.62508 0.87492 1.00000
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