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Rb2GaSiSe4

Alexandria ALEX

Alex-ID: agm004768751 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2GaSiSe4
Alex-ID
agm004768751
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
541.98
ų
Cell a
6.1521
Å
Cell b
7.8374
Å
Cell c
12.6024
Å
α angle
84.50
°
β angle
75.87
°
γ angle
66.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaSiSe4
Rb
4.00 · 25.0%
Ga
2.00 · 12.5%
Si
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.7501
eV/atom
Corrected total energy
-60.7009
eV
Raw total energy
-60.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4061
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbGaSe2 Rb2Si2Se5 Rb2SiSe3 Si

Computed at

2022-07-20 20:16:37.181967

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: agm004768751).

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 agm004768751
data_agm004768751
_cell_length_a     6.15214
_cell_length_b     7.83742
_cell_length_c     12.60236
_cell_angle_alpha  84.50261
_cell_angle_beta   75.87214
_cell_angle_gamma  66.89078
_cell_volume       541.98334
_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 0.18038 0.00000 0.63924 1.00000
  Rb2 Rb 0.81962 0.00000 0.36076 1.00000
  Rb3 Rb 0.56962 0.50000 0.86076 1.00000
  Rb4 Rb 0.93038 0.50000 0.13924 1.00000
  Ga1 Ga 0.75000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.29265 0.81142 0.10820 1.00000
  Se2 Se 0.21228 0.18858 0.89180 1.00000
  Se3 Se 0.89593 0.81142 0.89180 1.00000
  Se4 Se 0.59914 0.18858 0.10820 1.00000
  Se5 Se 0.45735 0.68858 0.39180 1.00000
  Se6 Se 0.53772 0.31142 0.60820 1.00000
  Se7 Se 0.85407 0.68858 0.60820 1.00000
  Se8 Se 0.15086 0.31142 0.39180 1.00000
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