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Rb11HgAu5

Alexandria ALEX

Alex-ID: agm005583243 · Space group: C2/m (#12)

Basic Information

Formula
Rb11HgAu5
Alex-ID
agm005583243
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
877.18
ų
Cell a
8.7619
Å
Cell b
10.3756
Å
Cell c
10.3756
Å
α angle
100.34
°
β angle
102.06
°
γ angle
102.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb11HgAu5
Rb
11.00 · 64.7%
Hg
1.00 · 5.9%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-30.0959
eV
Raw total energy
-30.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.6975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_14_spg12

Decomposition

Rb2HgAu Rb3Hg Rb5Au3

Computed at

2023-06-08 21:05:02.066542

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: agm005583243).

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 agm005583243
data_agm005583243
_cell_length_a     8.76186
_cell_length_b     10.37556
_cell_length_c     10.37556
_cell_angle_alpha  100.33780
_cell_angle_beta   102.05872
_cell_angle_gamma  102.05873
_cell_volume       877.17787
_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 0.38942 0.66633 0.66633 1.00000
  Rb2 Rb 0.61058 0.33367 0.33367 1.00000
  Rb3 Rb 0.70659 0.14862 0.69351 1.00000
  Rb4 Rb 0.29341 0.85138 0.30649 1.00000
  Rb5 Rb 0.29341 0.30649 0.85138 1.00000
  Rb6 Rb 0.70659 0.69351 0.14862 1.00000
  Rb7 Rb 0.50000 0.00000 0.00000 1.00000
  Rb8 Rb 0.91218 0.82406 0.57446 1.00000
  Rb9 Rb 0.08782 0.17594 0.42554 1.00000
  Rb10 Rb 0.08782 0.42554 0.17594 1.00000
  Rb11 Rb 0.91218 0.57446 0.82406 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.69204 0.00440 0.34989 1.00000
  Au2 Au 0.30796 0.99560 0.65011 1.00000
  Au3 Au 0.30796 0.65011 0.99560 1.00000
  Au4 Au 0.69204 0.34989 0.00440 1.00000
  Au5 Au 0.00000 0.50000 0.50000 1.00000
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