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RbGaGe

Alexandria ALEX

Alex-ID: agm005605744 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
RbGaGe
Alex-ID
agm005605744
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.85
ų
Cell a
4.3214
Å
Cell b
7.2549
Å
Cell c
7.2549
Å
α angle
62.33
°
β angle
72.67
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaGe
Rb
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-18.1688
eV
Raw total energy
-18.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
1.7982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_785_spg71

Decomposition

RbGaGe

Computed at

2023-06-17 09:06:39.994372

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: agm005605744).

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 agm005605744
data_agm005605744
_cell_length_a     4.32137
_cell_length_b     7.25495
_cell_length_c     7.25495
_cell_angle_alpha  62.33371
_cell_angle_beta   72.67315
_cell_angle_gamma  72.67316
_cell_volume       188.85071
_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 0.74790 0.25210 0.25210 1.00000
  Rb2 Rb 0.25210 0.74790 0.74790 1.00000
  Ga1 Ga 0.50000 0.83228 0.16772 1.00000
  Ga2 Ga 0.50000 0.16772 0.83228 1.00000
  Ge1 Ge 1.00000 0.33358 0.66642 1.00000
  Ge2 Ge 0.00000 0.66642 0.33358 1.00000
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