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RbHg(PbCl4)2

Alexandria ALEX

Alex-ID: agm004914331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
RbHg(PbCl4)2
Alex-ID
agm004914331
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
404.39
ų
Cell a
6.8248
Å
Cell b
6.6565
Å
Cell c
8.9251
Å
α angle
90.11
°
β angle
89.93
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg(PbCl4)2
Rb
1.00 · 8.3%
Hg
1.00 · 8.3%
Pb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-1.3899
eV/atom
Corrected total energy
-35.4546
eV
Raw total energy
-35.4546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb2PbCl6 HgCl2 PbCl2

Computed at

2022-12-20 19:04:00.473415

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: agm004914331).

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 agm004914331
data_agm004914331
_cell_length_a     6.82478
_cell_length_b     6.65646
_cell_length_c     8.92509
_cell_angle_alpha  90.10547
_cell_angle_beta   89.92557
_cell_angle_gamma  85.83671
_cell_volume       404.38574
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50069 0.49970 0.75971 1.00000
  Pb2 Pb 0.49931 0.50030 0.24029 1.00000
  Cl1 Cl 0.16404 0.76723 0.20657 1.00000
  Cl2 Cl 0.65766 0.72037 0.00056 1.00000
  Cl3 Cl 0.83852 0.22810 0.20400 1.00000
  Cl4 Cl 0.83596 0.23277 0.79343 1.00000
  Cl5 Cl 0.34234 0.27963 0.99944 1.00000
  Cl6 Cl 0.16148 0.77190 0.79600 1.00000
  Cl7 Cl 0.63915 0.70560 0.49987 1.00000
  Cl8 Cl 0.36085 0.29440 0.50013 1.00000
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