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Rb2BaSiS4

Alexandria ALEX

Alex-ID: agm004765488 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Rb2BaSiS4
Alex-ID
agm004765488
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
487.15
ų
Cell a
8.6548
Å
Cell b
8.6548
Å
Cell c
10.6171
Å
α angle
127.81
°
β angle
127.81
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaSiS4
Rb
4.00 · 25.0%
Ba
2.00 · 12.5%
Si
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
-1.3335
eV/atom
Corrected total energy
-72.9173
eV
Raw total energy
-67.6096
eV

Electronic Structure

Indirect band gap
0.1934
eV
Direct band gap
0.5351
eV
DOS at Fermi level
0.0722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_371_spg74

Decomposition

Rb2SiS3 BaS

Computed at

2022-07-20 20:53:24.332023

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: agm004765488).

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 agm004765488
data_agm004765488
_cell_length_a     8.65481
_cell_length_b     8.65481
_cell_length_c     10.61713
_cell_angle_alpha  127.81263
_cell_angle_beta   127.81269
_cell_angle_gamma  75.15636
_cell_volume       487.14986
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00001 1.00000
  Ba2 Ba 1.00000 0.50000 0.49999 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.99999 0.00000 1.00000 1.00000
  S1 S 0.18217 0.76355 0.97274 1.00000
  S2 S 0.73645 0.31784 0.52726 1.00000
  S3 S 0.26355 0.68215 0.47274 1.00000
  S4 S 0.81785 0.23645 0.02726 1.00000
  S5 S 0.99986 0.99967 0.20887 1.00000
  S6 S 0.50032 0.50014 0.29113 1.00000
  S7 S 0.49967 0.49987 0.70887 1.00000
  S8 S 0.00014 0.00033 0.79114 1.00000
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