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RbBa2BiS4

Alexandria ALEX

Alex-ID: agm004870232 · Space group: Imma (#74)

Basic Information

Formula
RbBa2BiS4
Alex-ID
agm004870232
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
498.20
ų
Cell a
8.8835
Å
Cell b
8.8835
Å
Cell c
8.9473
Å
α angle
120.24
°
β angle
120.24
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2BiS4
Rb
2.00 · 12.5%
Ba
4.00 · 25.0%
Bi
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-1.6425
eV/atom
Corrected total energy
-76.6880
eV
Raw total energy
-71.3803
eV

Electronic Structure

Indirect band gap
1.2022
eV
Direct band gap
1.4867
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbBiS2 BaS

Computed at

2023-01-31 00:08:52.883006

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: agm004870232).

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 agm004870232
data_agm004870232
_cell_length_a     8.88353
_cell_length_b     8.88353
_cell_length_c     8.94726
_cell_angle_alpha  120.23880
_cell_angle_beta   120.23881
_cell_angle_gamma  89.41506
_cell_volume       498.20199
_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 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.99999 0.00000 1.00000 1.00000
  S1 S 0.24274 0.77709 0.00988 1.00000
  S2 S 0.72291 0.25727 0.49012 1.00000
  S3 S 0.27709 0.74272 0.50987 1.00000
  S4 S 0.75728 0.22291 0.99013 1.00000
  S5 S 0.74754 0.75240 0.97867 1.00000
  S6 S 0.74759 0.75246 0.52133 1.00000
  S7 S 0.25240 0.24754 0.47867 1.00000
  S8 S 0.25246 0.24760 0.02133 1.00000
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