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Rb2SnBS4

Alexandria ALEX

Alex-ID: agm004769005 · Space group: Fddd (#70)

Basic Information

Formula
Rb2SnBS4
Alex-ID
agm004769005
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
496.06
ų
Cell a
6.2177
Å
Cell b
7.6294
Å
Cell c
11.8653
Å
α angle
83.87
°
β angle
74.81
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnBS4
Rb
4.00 · 25.0%
Sn
2.00 · 12.5%
B
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-1.0288
eV/atom
Corrected total energy
-74.7104
eV
Raw total energy
-69.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
6.8283
Total magnetisation
1.7156
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

RbBS2 RbSnS2

Computed at

2022-07-17 22:37:37.879136

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: agm004769005).

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 agm004769005
data_agm004769005
_cell_length_a     6.21773
_cell_length_b     7.62944
_cell_length_c     11.86529
_cell_angle_alpha  83.87109
_cell_angle_beta   74.81044
_cell_angle_gamma  65.95322
_cell_volume       496.05654
_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 0.17996 0.00000 0.64009 1.00000
  Rb2 Rb 0.82004 1.00000 0.35991 1.00000
  Rb3 Rb 0.57004 0.50000 0.85991 1.00000
  Rb4 Rb 0.92996 0.50000 0.14009 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  B1 B 0.75000 0.50000 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  S1 S 0.21361 0.83180 0.09796 1.00000
  S2 S 0.14337 0.16820 0.90204 1.00000
  S3 S 0.95459 0.83180 0.90204 1.00000
  S4 S 0.68843 0.16820 0.09796 1.00000
  S5 S 0.53639 0.66820 0.40204 1.00000
  S6 S 0.60663 0.33180 0.59796 1.00000
  S7 S 0.79541 0.66820 0.59796 1.00000
  S8 S 0.06157 0.33180 0.40204 1.00000
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