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Rb2Hg5Au4

Alexandria ALEX

Alex-ID: agm005656680 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Hg5Au4
Alex-ID
agm005656680
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
319.57
ų
Cell a
6.7318
Å
Cell b
6.4759
Å
Cell c
9.2170
Å
α angle
79.06
°
β angle
68.58
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg5Au4
Rb
2.00 · 18.2%
Hg
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-18.2172
eV
Raw total energy
-18.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0906
eV
DOS at Fermi level
3.8360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

RbHg2Au RbAu5 Hg

Computed at

2023-06-22 11:20:39.525483

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: agm005656680).

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 agm005656680
data_agm005656680
_cell_length_a     6.73183
_cell_length_b     6.47592
_cell_length_c     9.21704
_cell_angle_alpha  79.05844
_cell_angle_beta   68.58109
_cell_angle_gamma  58.68391
_cell_volume       319.56738
_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 0.85514 1.00000 0.28972 1.00000
  Rb2 Rb 0.14486 0.00000 0.71028 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.25000 0.50000 0.50000 1.00000
  Hg5 Hg 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.50302 0.26961 0.72435 1.00000
  Au2 Au 0.49698 0.73039 0.27565 1.00000
  Au3 Au 0.22737 0.26961 0.27565 1.00000
  Au4 Au 0.77263 0.73039 0.72435 1.00000
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