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Rb5Hg

Alexandria ALEX

Alex-ID: agm055085752 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb5Hg
Alex-ID
agm055085752
Elements
2
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
892.37
ų
Cell a
13.6626
Å
Cell b
13.6626
Å
Cell c
5.5198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Hg
Rb
10.00 · 83.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-10.8801
eV
Raw total energy
-10.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1821_spg191

Decomposition

Rb3Hg Rb

Computed at

2025-05-21 02:51:17

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: agm055085752).

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 agm055085752
data_agm055085752
_cell_length_a     13.66263
_cell_length_b     13.66263
_cell_length_c     5.51984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99558
_cell_volume       892.37014
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.91835 0.70920 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.29080 0.08165 0.50000 1.00000
  Rb6 Rb 0.08165 0.29080 0.50000 1.00000
  Rb7 Rb 0.70912 0.29088 0.50000 1.00000
  Rb8 Rb 0.70920 0.91835 0.50000 1.00000
  Rb9 Rb 0.00000 0.50000 0.00000 1.00000
  Rb10 Rb 0.29088 0.70912 0.50000 1.00000
  Hg1 Hg 0.16664 0.83336 0.00000 1.00000
  Hg2 Hg 0.83336 0.16664 0.00000 1.00000
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