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Rb7Hg3Au

Alexandria ALEX

Alex-ID: agm005960486 · Space group: Cm (#8)

Basic Information

Formula
Rb7Hg3Au
Alex-ID
agm005960486
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
595.64
ų
Cell a
8.6801
Å
Cell b
8.6801
Å
Cell c
8.3471
Å
α angle
103.30
°
β angle
103.30
°
γ angle
86.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7Hg3Au
Rb
7.00 · 63.6%
Hg
3.00 · 27.3%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-12.5765
eV
Raw total energy
-12.5765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.9051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_370_spg8

Decomposition

Rb2Hg Rb2HgAu Rb3Hg

Computed at

2023-08-13 23:31:08.415588

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: agm005960486).

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 agm005960486
data_agm005960486
_cell_length_a     8.68006
_cell_length_b     8.68006
_cell_length_c     8.34712
_cell_angle_alpha  103.29630
_cell_angle_beta   103.29630
_cell_angle_gamma  86.96187
_cell_volume       595.63541
_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 0.08631 0.08631 0.66612 1.00000
  Rb2 Rb 0.19548 0.61185 0.84438 1.00000
  Rb3 Rb 0.35071 0.01482 0.22670 1.00000
  Rb4 Rb 0.61185 0.19548 0.84438 1.00000
  Rb5 Rb 0.67015 0.67015 0.67263 1.00000
  Rb6 Rb 0.01482 0.35071 0.22670 1.00000
  Rb7 Rb 0.80325 0.80325 0.23044 1.00000
  Hg1 Hg 0.25338 0.70386 0.42106 1.00000
  Hg2 Hg 0.47716 0.47716 0.23340 1.00000
  Hg3 Hg 0.70386 0.25338 0.42106 1.00000
  Au1 Au 0.95801 0.95801 0.96310 1.00000
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