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Rb4Hg5Au3

Alexandria ALEX

Alex-ID: agm005693587 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Hg5Au3
Alex-ID
agm005693587
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.98
ų
Cell a
5.2976
Å
Cell b
8.2661
Å
Cell c
10.3644
Å
α angle
103.41
°
β angle
104.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg5Au3
Rb
4.00 · 33.3%
Hg
5.00 · 41.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-17.9953
eV
Raw total energy
-17.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_133_spg12

Decomposition

RbHgAu RbHg2

Computed at

2023-06-29 13:09:22.430038

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: agm005693587).

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 agm005693587
data_agm005693587
_cell_length_a     5.29761
_cell_length_b     8.26607
_cell_length_c     10.36442
_cell_angle_alpha  103.40988
_cell_angle_beta   104.80724
_cell_angle_gamma  89.99992
_cell_volume       425.97799
_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 0.89722 0.08373 0.79443 1.00000
  Rb2 Rb 0.16733 0.45961 0.33465 1.00000
  Rb3 Rb 0.83267 0.54039 0.66535 1.00000
  Rb4 Rb 0.10278 0.91627 0.20557 1.00000
  Hg1 Hg 0.27934 0.17625 0.55868 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.45070 0.80814 0.90140 1.00000
  Hg4 Hg 0.54930 0.19186 0.09860 1.00000
  Hg5 Hg 0.72066 0.82375 0.44132 1.00000
  Au1 Au 0.30232 0.82684 0.60465 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.69768 0.17316 0.39535 1.00000
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