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Rb2Bi4S7

Alexandria ALEX

Alex-ID: agm025334518 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2Bi4S7
Alex-ID
agm025334518
Elements
3
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
777.58
ų
Cell a
12.8804
Å
Cell b
4.1140
Å
Cell c
14.6938
Å
α angle
90.00
°
β angle
92.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Bi4S7
Rb
4.00 · 15.4%
Bi
8.00 · 30.8%
S
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9892
eV/atom
Corrected total energy
-118.4223
eV
Raw total energy
-109.1339
eV

Electronic Structure

Indirect band gap
1.0263
eV
Direct band gap
1.0263
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_29_spg11

Decomposition

Rb2Bi4S7

Computed at

2024-11-27 05:29:06.479089

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: agm025334518).

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 agm025334518
data_agm025334518
_cell_length_a     12.88041
_cell_length_b     4.11400
_cell_length_c     14.69378
_cell_angle_alpha  90.00000
_cell_angle_beta   92.96472
_cell_angle_gamma  90.00000
_cell_volume       777.58142
_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 0.56077 0.25000 0.68238 1.00000
  Rb2 Rb 0.43923 0.75000 0.31762 1.00000
  Rb3 Rb 0.82789 0.75000 0.87768 1.00000
  Rb4 Rb 0.17211 0.25000 0.12232 1.00000
  Bi1 Bi 0.94088 0.25000 0.62438 1.00000
  Bi2 Bi 0.05912 0.75000 0.37562 1.00000
  Bi3 Bi 0.83689 0.25000 0.21850 1.00000
  Bi4 Bi 0.16311 0.75000 0.78150 1.00000
  Bi5 Bi 0.73247 0.75000 0.45011 1.00000
  Bi6 Bi 0.26753 0.25000 0.54989 1.00000
  Bi7 Bi 0.60621 0.75000 0.07052 1.00000
  Bi8 Bi 0.39379 0.25000 0.92948 1.00000
  S1 S 0.45769 0.25000 0.10989 1.00000
  S2 S 0.54231 0.75000 0.89011 1.00000
  S3 S 0.60041 0.25000 0.46167 1.00000
  S4 S 0.39959 0.75000 0.53833 1.00000
  S5 S 0.99311 0.75000 0.19864 1.00000
  S6 S 0.00689 0.25000 0.80136 1.00000
  S7 S 0.79282 0.75000 0.64321 1.00000
  S8 S 0.20718 0.25000 0.35679 1.00000
  S9 S 0.75447 0.25000 0.04167 1.00000
  S10 S 0.24553 0.75000 0.95833 1.00000
  S11 S 0.69797 0.75000 0.25850 1.00000
  S12 S 0.30203 0.25000 0.74150 1.00000
  S13 S 0.90674 0.25000 0.41425 1.00000
  S14 S 0.09326 0.75000 0.58575 1.00000
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