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Rb(HgH)3

Alexandria ALEX

Alex-ID: agm005994585 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb(HgH)3
Alex-ID
agm005994585
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
295.95
ų
Cell a
8.5870
Å
Cell b
8.5870
Å
Cell c
6.7865
Å
α angle
50.75
°
β angle
50.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(HgH)3
Rb
2.00 · 14.3%
Hg
6.00 · 42.9%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2773
eV/atom
Formation energy
0.1360
eV/atom
Corrected total energy
-21.6357
eV
Raw total energy
-21.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
4.3315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_522_spg148

Decomposition

Rb2Hg7 HgH4 RbH7

Computed at

2023-07-09 23:58:00.011939

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: agm005994585).

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 agm005994585
data_agm005994585
_cell_length_a     8.58701
_cell_length_b     8.58702
_cell_length_c     6.78654
_cell_angle_alpha  50.75407
_cell_angle_beta   50.75412
_cell_angle_gamma  60.00002
_cell_volume       295.94741
_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 0.66516 0.66516 0.00452 1.00000
  Rb2 Rb 0.33484 0.33484 0.99548 1.00000
  Hg1 Hg 0.15667 0.86956 0.71080 1.00000
  Hg2 Hg 0.86955 0.26298 0.71080 1.00000
  Hg3 Hg 0.26298 0.15667 0.71080 1.00000
  Hg4 Hg 0.73702 0.84333 0.28920 1.00000
  Hg5 Hg 0.13045 0.73702 0.28920 1.00000
  Hg6 Hg 0.84333 0.13044 0.28920 1.00000
  H1 H 0.26187 0.46091 0.38920 1.00000
  H2 H 0.88802 0.26187 0.38920 1.00000
  H3 H 0.46091 0.88802 0.38920 1.00000
  H4 H 0.53909 0.11198 0.61080 1.00000
  H5 H 0.11198 0.73813 0.61080 1.00000
  H6 H 0.73813 0.53909 0.61080 1.00000
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