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RbHg2PbCl8

Alexandria ALEX

Alex-ID: agm004883786 · Space group: P-1 (#2)

Basic Information

Formula
RbHg2PbCl8
Alex-ID
agm004883786
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.81
ų
Cell a
6.8116
Å
Cell b
6.9340
Å
Cell c
9.2610
Å
α angle
72.06
°
β angle
80.22
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg2PbCl8
Rb
1.00 · 8.3%
Hg
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.2522
eV/atom
Corrected total energy
-30.4549
eV
Raw total energy
-30.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_439_spg2

Decomposition

Rb2PbCl6 HgCl2 PbCl2

Computed at

2022-12-20 19:02:18.994773

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: agm004883786).

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 agm004883786
data_agm004883786
_cell_length_a     6.81164
_cell_length_b     6.93396
_cell_length_c     9.26100
_cell_angle_alpha  72.06122
_cell_angle_beta   80.21648
_cell_angle_gamma  85.00399
_cell_volume       409.81455
_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 0.47914 0.47478 0.73524 1.00000
  Hg2 Hg 0.52086 0.52522 0.26476 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.13627 0.72916 0.24997 1.00000
  Cl2 Cl 0.66145 0.75810 0.02840 1.00000
  Cl3 Cl 0.80053 0.20480 0.18576 1.00000
  Cl4 Cl 0.86373 0.27084 0.75003 1.00000
  Cl5 Cl 0.33855 0.24190 0.97160 1.00000
  Cl6 Cl 0.19947 0.79520 0.81424 1.00000
  Cl7 Cl 0.59317 0.73278 0.50609 1.00000
  Cl8 Cl 0.40683 0.26722 0.49391 1.00000
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