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Rb3Hg4Au3

Alexandria ALEX

Alex-ID: agm005681616 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Rb3Hg4Au3
Alex-ID
agm005681616
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
691.47
ų
Cell a
9.6486
Å
Cell b
9.6486
Å
Cell c
9.6486
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Hg4Au3
Rb
6.00 · 30.0%
Hg
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-32.5284
eV
Raw total energy
-32.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

RbHgAu RbHg2Au

Computed at

2023-06-29 09:01:27.047722

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: agm005681616).

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 agm005681616
data_agm005681616
_cell_length_a     9.64855
_cell_length_b     9.64864
_cell_length_c     9.64863
_cell_angle_alpha  109.47141
_cell_angle_beta   109.47101
_cell_angle_gamma  109.47108
_cell_volume       691.46940
_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 0.62500 0.75000 0.87500 1.00000
  Rb2 Rb 0.87500 0.25000 0.62500 1.00000
  Rb3 Rb 0.12500 0.37500 0.25000 1.00000
  Rb4 Rb 0.37500 0.12500 0.75000 1.00000
  Rb5 Rb 0.25000 0.87500 0.12500 1.00000
  Rb6 Rb 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 1.00000 0.00000 0.35625 1.00000
  Hg2 Hg 0.50000 0.35625 0.50000 1.00000
  Hg3 Hg 0.64375 0.14375 0.14375 1.00000
  Hg4 Hg 1.00000 0.00000 0.85625 1.00000
  Hg5 Hg 0.85625 0.50000 1.00000 1.00000
  Hg6 Hg 0.50000 0.85625 0.50000 1.00000
  Hg7 Hg 0.35625 0.50000 1.00000 1.00000
  Hg8 Hg 0.14375 0.64375 0.64375 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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