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Rb2Hg

Alexandria ALEX

Alex-ID: agm018028366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb2Hg
Alex-ID
agm018028366
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
760.12
ų
Cell a
6.0361
Å
Cell b
6.0376
Å
Cell c
24.0816
Å
α angle
90.00
°
β angle
89.98
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg
Rb
8.00 · 66.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0820
eV/atom
Corrected total energy
-10.1683
eV
Raw total energy
-10.1683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
7.2311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9262_spg194

Decomposition

Rb2Hg

Computed at

2025-04-14 07:01:14

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: agm018028366).

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 agm018028366
data_agm018028366
_cell_length_a     6.03609
_cell_length_b     6.03758
_cell_length_c     24.08161
_cell_angle_alpha  89.99621
_cell_angle_beta   89.98256
_cell_angle_gamma  119.98950
_cell_volume       760.11721
_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 0.00032 0.00049 0.24999 1.00000
  Rb2 Rb 0.00028 0.99981 0.75000 1.00000
  Rb3 Rb 0.00024 0.99996 0.50008 1.00000
  Rb4 Rb 0.00023 0.00027 0.99992 1.00000
  Rb5 Rb 0.66693 0.33324 0.61833 1.00000
  Rb6 Rb 0.33362 0.66703 0.11822 1.00000
  Rb7 Rb 0.66697 0.33358 0.88166 1.00000
  Rb8 Rb 0.33367 0.66673 0.38179 1.00000
  Hg1 Hg 0.66696 0.33341 0.45666 1.00000
  Hg2 Hg 0.33367 0.66650 0.54348 1.00000
  Hg3 Hg 0.33360 0.66687 0.95652 1.00000
  Hg4 Hg 0.66702 0.33383 0.04334 1.00000
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