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Rb2Ag(Hg4Au)3

Alexandria ALEX

Alex-ID: agm004501403 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ag(Hg4Au)3
Alex-ID
agm004501403
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.07
ų
Cell a
11.3137
Å
Cell b
11.3137
Å
Cell c
11.3137
Å
α angle
39.91
°
β angle
39.91
°
γ angle
39.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ag(Hg4Au)3
Rb
2.00 · 11.1%
Ag
1.00 · 5.6%
Hg
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-18.8014
eV
Raw total energy
-18.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

RbHg2Au AgAu Hg

Computed at

2022-06-20 23:10:33.883453

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: agm004501403).

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 agm004501403
data_agm004501403
_cell_length_a     11.31369
_cell_length_b     11.31369
_cell_length_c     11.31369
_cell_angle_alpha  39.91275
_cell_angle_beta   39.91275
_cell_angle_gamma  39.91275
_cell_volume       537.07355
_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 0.64925 0.64925 0.64925 1.00000
  Rb2 Rb 0.35075 0.35075 0.35075 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.41143 0.41143 0.81643 1.00000
  Hg2 Hg 0.92413 0.92413 0.35854 1.00000
  Hg3 Hg 0.35854 0.92413 0.92413 1.00000
  Hg4 Hg 0.81643 0.41143 0.41143 1.00000
  Hg5 Hg 0.92413 0.35854 0.92413 1.00000
  Hg6 Hg 0.41143 0.81643 0.41143 1.00000
  Hg7 Hg 0.58857 0.58857 0.18357 1.00000
  Hg8 Hg 0.07587 0.07587 0.64146 1.00000
  Hg9 Hg 0.64146 0.07587 0.07587 1.00000
  Hg10 Hg 0.18357 0.58857 0.58857 1.00000
  Hg11 Hg 0.07587 0.64146 0.07587 1.00000
  Hg12 Hg 0.58857 0.18357 0.58857 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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