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RbHg(H2Ru)4

Alexandria ALEX

Alex-ID: agm006989331 · Space group: Cm (#8)

Basic Information

Formula
RbHg(H2Ru)4
Alex-ID
agm006989331
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.90
ų
Cell a
5.5658
Å
Cell b
5.5658
Å
Cell c
7.3780
Å
α angle
83.27
°
β angle
83.27
°
γ angle
58.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg(H2Ru)4
Rb
1.00 · 7.1%
Hg
1.00 · 7.1%
H
8.00 · 57.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-62.8047
eV
Raw total energy
-62.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_540_spg8

Decomposition

HgH4 Rb3H7Ru Ru H8Ru3

Computed at

2024-03-26 10:03:03.330456

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: agm006989331).

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 agm006989331
data_agm006989331
_cell_length_a     5.56576
_cell_length_b     5.56576
_cell_length_c     7.37801
_cell_angle_alpha  83.27063
_cell_angle_beta   83.27063
_cell_angle_gamma  58.39731
_cell_volume       192.89766
_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 0.96734 0.96734 0.00208 1.00000
  Hg1 Hg 0.27515 0.27515 0.18807 1.00000
  H1 H 0.34573 0.34573 0.69378 1.00000
  H2 H 0.25590 0.75483 0.65642 1.00000
  H3 H 0.75483 0.25590 0.65642 1.00000
  H4 H 0.47553 0.47553 0.40851 1.00000
  H5 H 0.96222 0.96222 0.41112 1.00000
  H6 H 0.94940 0.43345 0.67138 1.00000
  H7 H 0.43345 0.94940 0.67138 1.00000
  H8 H 0.83203 0.83203 0.68516 1.00000
  Ru1 Ru 0.11832 0.11832 0.53770 1.00000
  Ru2 Ru 0.62077 0.62077 0.53790 1.00000
  Ru3 Ru 0.60552 0.11113 0.53604 1.00000
  Ru4 Ru 0.11113 0.60552 0.53604 1.00000
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