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RbGe2Au3

Alexandria ALEX

Alex-ID: agm014940904 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbGe2Au3
Alex-ID
agm014940904
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.92
ų
Cell a
7.0013
Å
Cell b
7.0013
Å
Cell c
6.1495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGe2Au3
Rb
2.00 · 16.7%
Ge
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.1938
eV/atom
Corrected total energy
-42.3943
eV
Raw total energy
-42.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
3.0901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_784_spg63

Decomposition

RbGe2Au3

Computed at

2025-01-25 22:44:06

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: agm014940904).

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 agm014940904
data_agm014940904
_cell_length_a     7.00128
_cell_length_b     7.00128
_cell_length_c     6.14953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.22203
_cell_volume       287.92215
_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 0.35165 0.35165 0.75000 1.00000
  Rb2 Rb 0.64835 0.64835 0.25000 1.00000
  Ge1 Ge 0.18612 0.81388 0.00000 1.00000
  Ge2 Ge 0.18612 0.81388 0.50000 1.00000
  Ge3 Ge 0.81388 0.18612 0.50000 1.00000
  Ge4 Ge 0.81388 0.18612 0.00000 1.00000
  Au1 Au 0.09116 0.49740 0.25000 1.00000
  Au2 Au 0.49740 0.09116 0.25000 1.00000
  Au3 Au 0.90884 0.50260 0.75000 1.00000
  Au4 Au 0.08388 0.08388 0.25000 1.00000
  Au5 Au 0.91612 0.91612 0.75000 1.00000
  Au6 Au 0.50260 0.90884 0.75000 1.00000
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