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Rb2Hg3H8

Alexandria ALEX

Alex-ID: agm007268258 · Space group: Immm (#71)

Basic Information

Formula
Rb2Hg3H8
Alex-ID
agm007268258
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.74
ų
Cell a
7.5349
Å
Cell b
7.5349
Å
Cell c
5.1730
Å
α angle
69.92
°
β angle
69.92
°
γ angle
67.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg3H8
Rb
2.00 · 15.4%
Hg
3.00 · 23.1%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-28.8113
eV
Raw total energy
-28.8113
eV

Electronic Structure

Indirect band gap
1.5876
eV
Direct band gap
2.2102
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_335_spg12

Decomposition

Rb2Hg7 RbH7

Computed at

2024-02-09 14:08:36

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: agm007268258).

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 agm007268258
data_agm007268258
_cell_length_a     7.53494
_cell_length_b     7.53494
_cell_length_c     5.17298
_cell_angle_alpha  69.91949
_cell_angle_beta   69.91949
_cell_angle_gamma  67.24186
_cell_volume       246.73949
_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 0.71383 0.71383 0.78800 1.00000
  Rb2 Rb 0.28617 0.28617 0.21200 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.69065 0.30935 0.50000 1.00000
  Hg3 Hg 0.30935 0.69065 0.50000 1.00000
  H1 H 0.49904 0.49904 0.25268 1.00000
  H2 H 0.50096 0.50096 0.74732 1.00000
  H3 H 0.85398 0.85398 0.14816 1.00000
  H4 H 0.14602 0.14602 0.85184 1.00000
  H5 H 0.41537 0.87680 0.35017 1.00000
  H6 H 0.87680 0.41537 0.35017 1.00000
  H7 H 0.12320 0.58463 0.64983 1.00000
  H8 H 0.58463 0.12320 0.64983 1.00000
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