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Rb12Hg2Au5

Alexandria ALEX

Alex-ID: agm005674078 · Space group: C2/m (#12)

Basic Information

Formula
Rb12Hg2Au5
Alex-ID
agm005674078
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
894.38
ų
Cell a
9.5530
Å
Cell b
9.5530
Å
Cell c
10.4136
Å
α angle
79.20
°
β angle
79.20
°
γ angle
75.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Hg2Au5
Rb
12.00 · 63.2%
Hg
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-31.5084
eV
Raw total energy
-31.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

Rb2HgAu Rb3Hg Rb5Au3

Computed at

2023-06-26 06:16:28.858212

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: agm005674078).

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 agm005674078
data_agm005674078
_cell_length_a     9.55299
_cell_length_b     9.55299
_cell_length_c     10.41357
_cell_angle_alpha  79.20319
_cell_angle_beta   79.20318
_cell_angle_gamma  75.63910
_cell_volume       894.38185
_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 0.91978 0.91978 0.18872 1.00000
  Rb2 Rb 0.96951 0.64928 0.79973 1.00000
  Rb3 Rb 0.64928 0.96951 0.79973 1.00000
  Rb4 Rb 0.18593 0.58491 0.40063 1.00000
  Rb5 Rb 0.58491 0.18593 0.40063 1.00000
  Rb6 Rb 0.38082 0.38082 0.81469 1.00000
  Rb7 Rb 0.61918 0.61918 0.18531 1.00000
  Rb8 Rb 0.81407 0.41509 0.59937 1.00000
  Rb9 Rb 0.41509 0.81407 0.59937 1.00000
  Rb10 Rb 0.03049 0.35072 0.20027 1.00000
  Rb11 Rb 0.35072 0.03049 0.20027 1.00000
  Rb12 Rb 0.08022 0.08022 0.81128 1.00000
  Hg1 Hg 0.71220 0.28780 0.00000 1.00000
  Hg2 Hg 0.28780 0.71220 1.00000 1.00000
  Au1 Au 0.19251 0.19251 0.49268 1.00000
  Au2 Au 0.40273 0.40273 0.12960 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.59727 0.59727 0.87040 1.00000
  Au5 Au 0.80749 0.80749 0.50732 1.00000
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