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Rb3Ga3Si2

Alexandria ALEX

Alex-ID: agm009578564 · Space group: Cmcm (#63)

Basic Information

Formula
Rb3Ga3Si2
Alex-ID
agm009578564
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
489.48
ų
Cell a
7.4566
Å
Cell b
7.4566
Å
Cell c
15.6838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ga3Si2
Rb
6.00 · 37.5%
Ga
6.00 · 37.5%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-45.6153
eV
Raw total energy
-45.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.2099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_181_spg63

Decomposition

RbGa3 RbSi

Computed at

2024-04-06 15:05:44

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: agm009578564).

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 agm009578564
data_agm009578564
_cell_length_a     7.45660
_cell_length_b     7.45660
_cell_length_c     15.68376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.85377
_cell_volume       489.47730
_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 0.56027 0.43973 0.89782 1.00000
  Rb2 Rb 0.43973 0.56027 0.39782 1.00000
  Rb3 Rb 0.56027 0.43973 0.60218 1.00000
  Rb4 Rb 0.43973 0.56027 0.10218 1.00000
  Rb5 Rb 0.88273 0.11727 0.75000 1.00000
  Rb6 Rb 0.11727 0.88273 0.25000 1.00000
  Ga1 Ga 0.82093 0.17907 0.96192 1.00000
  Ga2 Ga 0.17907 0.82093 0.46192 1.00000
  Ga3 Ga 0.82093 0.17907 0.53808 1.00000
  Ga4 Ga 0.17907 0.82093 0.03808 1.00000
  Ga5 Ga 0.18086 0.81914 0.75000 1.00000
  Ga6 Ga 0.81914 0.18086 0.25000 1.00000
  Si1 Si 0.73468 0.26532 0.39259 1.00000
  Si2 Si 0.26532 0.73468 0.89259 1.00000
  Si3 Si 0.73468 0.26532 0.10741 1.00000
  Si4 Si 0.26532 0.73468 0.60741 1.00000
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