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RbGe3Au

Alexandria ALEX

Alex-ID: agm003722862 · Space group: Cmcm (#63)

Basic Information

Formula
RbGe3Au
Alex-ID
agm003722862
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
238.57
ų
Cell a
6.4074
Å
Cell b
6.4073
Å
Cell c
6.5208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGe3Au
Rb
2.00 · 20.0%
Ge
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-37.2789
eV
Raw total energy
-37.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.9439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_581_spg63

Decomposition

Rb3Ge4Au Rb4Ge2Au7 Ge

Computed at

2022-04-15 22:11:31.934950

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: agm003722862).

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 agm003722862
data_agm003722862
_cell_length_a     6.40737
_cell_length_b     6.40733
_cell_length_c     6.52078
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  116.97922
_cell_volume       238.57121
_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 0.24675 0.75325 0.75000 1.00000
  Rb2 Rb 0.75325 0.24675 0.25000 1.00000
  Ge1 Ge 0.74446 0.74447 0.99999 1.00000
  Ge2 Ge 0.25554 0.25553 0.49999 1.00000
  Ge3 Ge 0.37138 0.62864 0.25000 1.00000
  Ge4 Ge 0.25554 0.25553 0.00001 1.00000
  Ge5 Ge 0.62862 0.37136 0.75000 1.00000
  Ge6 Ge 0.74446 0.74447 0.50001 1.00000
  Au1 Au 0.87809 0.12194 0.75000 1.00000
  Au2 Au 0.12191 0.87806 0.25000 1.00000
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