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RbUHgF6

Alexandria ALEX

Alex-ID: agm005097232 · Space group: P1 (#1)

Basic Information

Formula
RbUHgF6
Alex-ID
agm005097232
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.82
ų
Cell a
6.7571
Å
Cell b
6.7179
Å
Cell c
5.6171
Å
α angle
85.18
°
β angle
87.01
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUHgF6
Rb
1.00 · 11.1%
U
1.00 · 11.1%
Hg
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-3.3274
eV/atom
Corrected total energy
-51.0870
eV
Raw total energy
-51.0870
eV

Electronic Structure

Indirect band gap
0.8822
eV
Direct band gap
0.8909
eV
DOS at Fermi level
-0.2436
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_307_spg156

Decomposition

RbUF6 Hg

Computed at

2022-12-15 13:08:40.241030

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: agm005097232).

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 agm005097232
data_agm005097232
_cell_length_a     6.75709
_cell_length_b     6.71788
_cell_length_c     5.61708
_cell_angle_alpha  85.18464
_cell_angle_beta   87.00750
_cell_angle_gamma  58.58351
_cell_volume       216.81951
_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 0.98657 0.96144 0.00259 1.00000
  U1 U 0.33414 0.34016 0.45922 1.00000
  Hg1 Hg 0.67948 0.62152 0.81599 1.00000
  F1 F 0.01559 0.54210 0.28839 1.00000
  F2 F 0.22536 0.11984 0.62166 1.00000
  F3 F 0.66711 0.14490 0.60892 1.00000
  F4 F 0.20500 0.55481 0.74669 1.00000
  F5 F 0.40926 0.58157 0.28909 1.00000
  F6 F 0.47726 0.13372 0.16735 1.00000
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