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Rb4Hg3Au5

Alexandria ALEX

Alex-ID: agm005695597 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Hg3Au5
Alex-ID
agm005695597
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.47
ų
Cell a
5.2727
Å
Cell b
8.6557
Å
Cell c
11.3322
Å
α angle
114.25
°
β angle
90.00
°
γ angle
107.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg3Au5
Rb
4.00 · 33.3%
Hg
3.00 · 25.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-23.8726
eV
Raw total energy
-23.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_47_spg12

Decomposition

RbHgAu RbHg2Au Rb2Au3

Computed at

2023-06-29 13:07:13.546366

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: agm005695597).

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 agm005695597
data_agm005695597
_cell_length_a     5.27270
_cell_length_b     8.65565
_cell_length_c     11.33224
_cell_angle_alpha  114.24938
_cell_angle_beta   89.99987
_cell_angle_gamma  107.73296
_cell_volume       444.46560
_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 0.04856 0.09712 0.85444 1.00000
  Rb2 Rb 0.74020 0.48040 0.72640 1.00000
  Rb3 Rb 0.25980 0.51960 0.27360 1.00000
  Rb4 Rb 0.95144 0.90288 0.14556 1.00000
  Hg1 Hg 0.61297 0.22594 0.36387 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.38703 0.77406 0.63613 1.00000
  Au1 Au 0.41214 0.82428 0.90252 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.72499 0.44997 0.01818 1.00000
  Au4 Au 0.27501 0.55003 0.98182 1.00000
  Au5 Au 0.58786 0.17572 0.09748 1.00000
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