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Rb3La2BiS6

Alexandria ALEX

Alex-ID: agm033142437 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3La2BiS6
Alex-ID
agm033142437
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.43
ų
Cell a
10.1026
Å
Cell b
10.1026
Å
Cell c
9.1444
Å
α angle
71.78
°
β angle
71.78
°
γ angle
24.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3La2BiS6
Rb
3.00 · 25.0%
La
2.00 · 16.7%
Bi
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.8577
eV/atom
Corrected total energy
-63.6961
eV
Raw total energy
-59.7154
eV

Electronic Structure

Indirect band gap
2.2707
eV
Direct band gap
2.3244
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Rb3La2BiS6

Computed at

2024-11-01 09:13:55.859285

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: agm033142437).

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 agm033142437
data_agm033142437
_cell_length_a     10.10261
_cell_length_b     10.10261
_cell_length_c     9.14443
_cell_angle_alpha  71.77916
_cell_angle_beta   71.77916
_cell_angle_gamma  24.48177
_cell_volume       366.43393
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.83414 0.83414 0.33362 1.00000
  Rb3 Rb 0.16586 0.16586 0.66638 1.00000
  La1 La 0.83434 0.83434 0.83069 1.00000
  La2 La 0.16566 0.16566 0.16931 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  S1 S 0.34644 0.34644 0.60801 1.00000
  S2 S 0.67807 0.67807 0.94621 1.00000
  S3 S 0.65356 0.65356 0.39199 1.00000
  S4 S 0.00984 0.00984 0.28121 1.00000
  S5 S 0.99016 0.99016 0.71879 1.00000
  S6 S 0.32193 0.32193 0.05379 1.00000
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