Navigation

HEAS Data Platform · Materials Science Database

Rb12Se5S2

Alexandria ALEX

Alex-ID: agm005651793 · Space group: C2/m (#12)

Basic Information

Formula
Rb12Se5S2
Alex-ID
agm005651793
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
852.30
ų
Cell a
8.0663
Å
Cell b
10.3667
Å
Cell c
11.6178
Å
α angle
106.32
°
β angle
90.00
°
γ angle
112.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Se5S2
Rb
12.00 · 63.2%
Se
5.00 · 26.3%
S
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-1.0335
eV/atom
Corrected total energy
-56.9558
eV
Raw total energy
-55.6288
eV

Electronic Structure

Indirect band gap
1.6224
eV
Direct band gap
1.6829
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.1706
μB

Additional Information

Prototype ID

A2B5C12_85_spg12

Decomposition

Rb2Se RbS

Computed at

2023-06-26 11:15:15.928398

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: agm005651793).

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 agm005651793
data_agm005651793
_cell_length_a     8.06627
_cell_length_b     10.36667
_cell_length_c     11.61775
_cell_angle_alpha  106.31774
_cell_angle_beta   90.00000
_cell_angle_gamma  112.89529
_cell_volume       852.30452
_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 0.92862 0.85724 0.20602 1.00000
  Rb2 Rb 0.07365 0.64066 0.89525 1.00000
  Rb3 Rb 0.56702 0.64066 0.89525 1.00000
  Rb4 Rb 0.10042 0.69063 0.44166 1.00000
  Rb5 Rb 0.59021 0.69063 0.44166 1.00000
  Rb6 Rb 0.49021 0.98042 0.79451 1.00000
  Rb7 Rb 0.50979 0.01958 0.20549 1.00000
  Rb8 Rb 0.89958 0.30937 0.55834 1.00000
  Rb9 Rb 0.40979 0.30937 0.55834 1.00000
  Rb10 Rb 0.92635 0.35934 0.10475 1.00000
  Rb11 Rb 0.43298 0.35934 0.10475 1.00000
  Rb12 Rb 0.07138 0.14276 0.79398 1.00000
  Se1 Se 0.30679 0.61357 0.65640 1.00000
  Se2 Se 0.32971 0.65941 0.15938 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.67029 0.34059 0.84062 1.00000
  Se5 Se 0.69321 0.38643 0.34360 1.00000
  S1 S 0.86682 0.00000 0.00000 1.00000
  S2 S 0.13318 0.00000 0.00000 1.00000
Get direct link