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Rb2Ag(HgCl3)2

Alexandria ALEX

Alex-ID: agm004578635 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ag(HgCl3)2
Alex-ID
agm004578635
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.04
ų
Cell a
7.7185
Å
Cell b
7.7706
Å
Cell c
8.2413
Å
α angle
116.27
°
β angle
90.00
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ag(HgCl3)2
Rb
2.00 · 18.2%
Ag
1.00 · 9.1%
Hg
2.00 · 18.2%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-1.2995
eV/atom
Corrected total energy
-27.3264
eV
Raw total energy
-27.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Rb2Hg3Cl8 Rb2AgCl3 AgCl HgCl

Computed at

2022-06-23 13:15:52.601999

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: agm004578635).

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 agm004578635
data_agm004578635
_cell_length_a     7.71849
_cell_length_b     7.77058
_cell_length_c     8.24125
_cell_angle_alpha  116.27041
_cell_angle_beta   90.00000
_cell_angle_gamma  119.77850
_cell_volume       369.04363
_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 0.72374 0.44747 0.17656 1.00000
  Rb2 Rb 0.27626 0.55253 0.82344 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.94795 0.89591 0.80643 1.00000
  Hg2 Hg 0.05205 0.10409 0.19357 1.00000
  Cl1 Cl 0.73407 0.46814 0.58336 1.00000
  Cl2 Cl 0.20797 0.88069 0.22752 1.00000
  Cl3 Cl 0.32728 0.11931 0.77248 1.00000
  Cl4 Cl 0.79203 0.11931 0.77248 1.00000
  Cl5 Cl 0.67272 0.88069 0.22752 1.00000
  Cl6 Cl 0.26593 0.53186 0.41664 1.00000
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