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Rb2Hg2GeAu4

Alexandria ALEX

Alex-ID: agm004566596 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2Hg2GeAu4
Alex-ID
agm004566596
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.31
ų
Cell a
6.9675
Å
Cell b
6.9675
Å
Cell c
6.9675
Å
α angle
94.32
°
β angle
117.54
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg2GeAu4
Rb
2.00 · 22.2%
Hg
2.00 · 22.2%
Ge
1.00 · 11.1%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.0958
eV/atom
Corrected total energy
-21.2460
eV
Raw total energy
-21.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

RbAu5 RbGe2Au3 Rb4Ge2Au7 Hg

Computed at

2022-06-19 13:53:04.906528

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: agm004566596).

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 agm004566596
data_agm004566596
_cell_length_a     6.96747
_cell_length_b     6.96747
_cell_length_c     6.96747
_cell_angle_alpha  94.31880
_cell_angle_beta   117.53866
_cell_angle_gamma  117.53866
_cell_volume       247.30990
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Hg1 Hg 1.00000 0.67264 0.67264 1.00000
  Hg2 Hg 0.00000 0.32736 0.32736 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.74513 0.25487 1.00000
  Au2 Au 0.49026 0.74513 0.74513 1.00000
  Au3 Au 0.00000 0.25487 0.74513 1.00000
  Au4 Au 0.50974 0.25487 0.25487 1.00000
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