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Rb3GeAu4

Alexandria ALEX

Alex-ID: agm003558962 · Space group: Imm2 (#44)

Basic Information

Formula
Rb3GeAu4
Alex-ID
agm003558962
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
253.44
ų
Cell a
7.0172
Å
Cell b
7.0172
Å
Cell c
7.0172
Å
α angle
107.93
°
β angle
98.55
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GeAu4
Rb
3.00 · 37.5%
Ge
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-22.6694
eV
Raw total energy
-22.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_373_spg44

Decomposition

Rb3Ge4Au Rb4Ge2Au7 RbAu

Computed at

2022-03-22 13:31:16.738291

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: agm003558962).

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 agm003558962
data_agm003558962
_cell_length_a     7.01719
_cell_length_b     7.01719
_cell_length_c     7.01719
_cell_angle_alpha  107.92792
_cell_angle_beta   98.54868
_cell_angle_gamma  122.92428
_cell_volume       253.43903
_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 0.58242 0.26638 0.84879 1.00000
  Rb2 Rb 0.91423 0.00000 0.91423 1.00000
  Rb3 Rb 0.58242 0.73362 0.31604 1.00000
  Ge1 Ge 0.01428 0.50000 0.51428 1.00000
  Au1 Au 0.19358 0.73741 0.93099 1.00000
  Au2 Au 0.19358 0.26259 0.45617 1.00000
  Au3 Au 0.54473 0.20948 0.33525 1.00000
  Au4 Au 0.12577 0.79052 0.33525 1.00000
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