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Rb2GeRu

Alexandria ALEX

Alex-ID: agm002833859 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Rb2GeRu
Alex-ID
agm002833859
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
404.78
ų
Cell a
13.1794
Å
Cell b
13.1794
Å
Cell c
9.6062
Å
α angle
46.69
°
β angle
46.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GeRu
Ru
2.00 · 25.0%
Ge
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6484
eV/atom
Formation energy
0.5007
eV/atom
Corrected total energy
-27.6509
eV
Raw total energy
-27.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.6136
Total magnetisation
1.1799
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Ge3Ru2 Rb Ru

Computed at

2023-03-25 19:57:23.006727

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: agm002833859).

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 agm002833859
data_agm002833859
_cell_length_a     13.17937
_cell_length_b     13.17937
_cell_length_c     9.60617
_cell_angle_alpha  46.68691
_cell_angle_beta   46.68691
_cell_angle_gamma  90.00000
_cell_volume       404.77511
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.85057 0.12500 0.25000 1.00000
  Rb2 Rb 0.89943 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.14943 0.75000 1.00000
  Rb4 Rb 0.87500 0.10057 0.75000 1.00000
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