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K2RbHgCl5

Alexandria ALEX

Alex-ID: agm005178523 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K2RbHgCl5
Alex-ID
agm005178523
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.25
ų
Cell a
5.2100
Å
Cell b
7.5573
Å
Cell c
8.8568
Å
α angle
115.25
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbHgCl5
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.8028
eV/atom
Corrected total energy
-26.0275
eV
Raw total energy
-26.0275
eV

Electronic Structure

Indirect band gap
2.0043
eV
Direct band gap
2.2196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K2HgCl4 KRb3HgCl6 KCl

Computed at

2023-01-19 23:15:07.397133

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: agm005178523).

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 agm005178523
data_agm005178523
_cell_length_a     5.21001
_cell_length_b     7.55735
_cell_length_c     8.85684
_cell_angle_alpha  115.25445
_cell_angle_beta   107.10498
_cell_angle_gamma  90.00000
_cell_volume       298.25325
_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 0.20513 0.20513 0.41026 1.00000
  K2 K 0.79487 0.79487 0.58974 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.63054 0.88249 0.26107 1.00000
  Cl2 Cl 0.36946 0.11751 0.73893 1.00000
  Cl3 Cl 0.36946 0.62142 0.73893 1.00000
  Cl4 Cl 0.63054 0.37858 0.26107 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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