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RbU3(HgCl6)2

Alexandria ALEX

Alex-ID: agm030030833 · Space group: R-3m (#166)

Basic Information

Formula
RbU3(HgCl6)2
Alex-ID
agm030030833
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
863.27
ų
Cell a
11.0335
Å
Cell b
11.0335
Å
Cell c
11.0335
Å
α angle
56.07
°
β angle
56.07
°
γ angle
56.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU3(HgCl6)2
Rb
1.00 · 5.6%
U
3.00 · 16.7%
Hg
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-1.9204
eV/atom
Corrected total energy
-85.1677
eV
Raw total energy
-85.1677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
25.1094
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

RbU2Cl8 UCl4 Hg

Computed at

2024-12-21 00:30:51

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: agm030030833).

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 agm030030833
data_agm030030833
_cell_length_a     11.03354
_cell_length_b     11.03354
_cell_length_c     11.03354
_cell_angle_alpha  56.06675
_cell_angle_beta   56.06675
_cell_angle_gamma  56.06675
_cell_volume       863.27377
_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 0.00000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.61700 0.61700 0.61700 1.00000
  Hg2 Hg 0.38300 0.38300 0.38300 1.00000
  Cl1 Cl 0.30646 0.30646 0.92872 1.00000
  Cl2 Cl 0.93298 0.93298 0.36066 1.00000
  Cl3 Cl 0.93298 0.36066 0.93298 1.00000
  Cl4 Cl 0.30646 0.92872 0.30646 1.00000
  Cl5 Cl 0.36066 0.93298 0.93298 1.00000
  Cl6 Cl 0.92872 0.30646 0.30646 1.00000
  Cl7 Cl 0.69354 0.69354 0.07128 1.00000
  Cl8 Cl 0.06702 0.06702 0.63934 1.00000
  Cl9 Cl 0.06702 0.63934 0.06702 1.00000
  Cl10 Cl 0.69354 0.07128 0.69354 1.00000
  Cl11 Cl 0.63934 0.06702 0.06702 1.00000
  Cl12 Cl 0.07128 0.69354 0.69354 1.00000
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