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RbHg(ClO3)2

Alexandria ALEX

Alex-ID: agm004945331 · Space group: C2/c (#15)

Basic Information

Formula
RbHg(ClO3)2
Alex-ID
agm004945331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.60
ų
Cell a
7.7231
Å
Cell b
7.7231
Å
Cell c
6.9282
Å
α angle
102.53
°
β angle
102.53
°
γ angle
95.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg(ClO3)2
Rb
2.00 · 10.0%
Hg
2.00 · 10.0%
Cl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.8341
eV/atom
Corrected total energy
-83.8529
eV
Raw total energy
-75.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_490_spg15

Decomposition

Hg(ClO)2 RbClO4 HgO HgO5

Computed at

2022-07-29 13:32:03.230350

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: agm004945331).

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 agm004945331
data_agm004945331
_cell_length_a     7.72312
_cell_length_b     7.72312
_cell_length_c     6.92823
_cell_angle_alpha  102.53107
_cell_angle_beta   102.53107
_cell_angle_gamma  95.25433
_cell_volume       389.60038
_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 0.17013 0.82987 0.25000 1.00000
  Rb2 Rb 0.82987 0.17013 0.75000 1.00000
  Hg1 Hg 0.54406 0.45594 0.25000 1.00000
  Hg2 Hg 0.45594 0.54406 0.75000 1.00000
  Cl1 Cl 0.34097 0.06454 0.80575 1.00000
  Cl2 Cl 0.93546 0.65903 0.69425 1.00000
  Cl3 Cl 0.65903 0.93546 0.19425 1.00000
  Cl4 Cl 0.06454 0.34097 0.30575 1.00000
  O1 O 0.92670 0.43279 0.19462 1.00000
  O2 O 0.56721 0.07330 0.30538 1.00000
  O3 O 0.07330 0.56721 0.80538 1.00000
  O4 O 0.43279 0.92670 0.69462 1.00000
  O5 O 0.09653 0.18363 0.15668 1.00000
  O6 O 0.81637 0.90347 0.34332 1.00000
  O7 O 0.90347 0.81637 0.84332 1.00000
  O8 O 0.18363 0.09653 0.65668 1.00000
  O9 O 0.24171 0.47585 0.37748 1.00000
  O10 O 0.52415 0.75829 0.12252 1.00000
  O11 O 0.75829 0.52415 0.62252 1.00000
  O12 O 0.47585 0.24171 0.87748 1.00000
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