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Rb2Ga2Ge

Alexandria ALEX

Alex-ID: agm005963962 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb2Ga2Ge
Alex-ID
agm005963962
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.32
ų
Cell a
6.8942
Å
Cell b
6.8942
Å
Cell c
7.7314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga2Ge
Rb
4.00 · 40.0%
Ga
4.00 · 40.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-25.3775
eV
Raw total energy
-25.3775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0895
eV
DOS at Fermi level
4.6537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1637_spg15

Decomposition

RbGa3 Rb2Ga3 RbGe

Computed at

2023-08-03 16:54:11.805636

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: agm005963962).

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 agm005963962
data_agm005963962
_cell_length_a     6.89424
_cell_length_b     6.89424
_cell_length_c     7.73143
_cell_angle_alpha  89.99987
_cell_angle_beta   90.00013
_cell_angle_gamma  108.08482
_cell_volume       349.32467
_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 0.80737 0.19263 1.00000 1.00000
  Rb2 Rb 0.19263 0.80737 0.50000 1.00000
  Rb3 Rb 0.19263 0.80737 0.00000 1.00000
  Rb4 Rb 0.80737 0.19263 0.50000 1.00000
  Ga1 Ga 0.35601 0.35601 0.40863 1.00000
  Ga2 Ga 0.64399 0.64399 0.90863 1.00000
  Ga3 Ga 0.35601 0.35601 0.09137 1.00000
  Ga4 Ga 0.64399 0.64399 0.59137 1.00000
  Ge1 Ge 0.32569 0.32569 0.75000 1.00000
  Ge2 Ge 0.67431 0.67431 0.25000 1.00000
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