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Rb2ScBiS4

Alexandria ALEX

Alex-ID: agm004870185 · Space group: Imma (#74)

Basic Information

Formula
Rb2ScBiS4
Alex-ID
agm004870185
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
428.35
ų
Cell a
8.4622
Å
Cell b
8.4622
Å
Cell c
8.2640
Å
α angle
119.23
°
β angle
119.23
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScBiS4
Rb
4.00 · 25.0%
Sc
2.00 · 12.5%
Bi
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.5061
eV/atom
Corrected total energy
-81.4120
eV
Raw total energy
-76.1043
eV

Electronic Structure

Indirect band gap
1.6431
eV
Direct band gap
1.7858
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbBiS2 RbScS2

Computed at

2023-01-31 00:57:35.779635

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: agm004870185).

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 agm004870185
data_agm004870185
_cell_length_a     8.46222
_cell_length_b     8.46222
_cell_length_c     8.26397
_cell_angle_alpha  119.22899
_cell_angle_beta   119.22907
_cell_angle_gamma  89.90099
_cell_volume       428.35114
_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
  Sc1 Sc 0.00000 0.50000 0.00001 1.00000
  Sc2 Sc 1.00000 0.50000 0.49999 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.99999 0.00000 1.00000 1.00000
  S1 S 0.18919 0.71359 0.95147 1.00000
  S2 S 0.78641 0.31081 0.54853 1.00000
  S3 S 0.21359 0.68918 0.45147 1.00000
  S4 S 0.81083 0.28641 0.04853 1.00000
  S5 S 0.77719 0.72279 0.97563 1.00000
  S6 S 0.77721 0.72281 0.52437 1.00000
  S7 S 0.22279 0.27720 0.47563 1.00000
  S8 S 0.22280 0.27721 0.02437 1.00000
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