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Rb8HgAu6

Alexandria ALEX

Alex-ID: agm005998214 · Space group: R-3 (#148)

Basic Information

Formula
Rb8HgAu6
Alex-ID
agm005998214
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
653.02
ų
Cell a
9.2132
Å
Cell b
9.2132
Å
Cell c
9.2132
Å
α angle
68.58
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8HgAu6
Rb
8.00 · 53.3%
Hg
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-31.2805
eV
Raw total energy
-31.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4286
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Rb2HgAu Rb5Au3 RbAu

Computed at

2023-08-31 11:52:36.289509

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: agm005998214).

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 agm005998214
data_agm005998214
_cell_length_a     9.21322
_cell_length_b     9.21322
_cell_length_c     9.21322
_cell_angle_alpha  68.57744
_cell_angle_beta   68.57745
_cell_angle_gamma  68.57745
_cell_volume       653.01869
_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 0.19525 0.61369 0.89151 1.00000
  Rb2 Rb 0.10849 0.80475 0.38631 1.00000
  Rb3 Rb 0.38631 0.10849 0.80475 1.00000
  Rb4 Rb 0.66801 0.66801 0.66801 1.00000
  Rb5 Rb 0.33199 0.33199 0.33199 1.00000
  Rb6 Rb 0.61369 0.89151 0.19525 1.00000
  Rb7 Rb 0.89151 0.19525 0.61369 1.00000
  Rb8 Rb 0.80475 0.38631 0.10849 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.06082 0.43623 0.69668 1.00000
  Au2 Au 0.30332 0.93918 0.56377 1.00000
  Au3 Au 0.56377 0.30332 0.93918 1.00000
  Au4 Au 0.43623 0.69668 0.06082 1.00000
  Au5 Au 0.69668 0.06082 0.43623 1.00000
  Au6 Au 0.93918 0.56377 0.30332 1.00000
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