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RbSe3S

Alexandria ALEX

Alex-ID: agm005890554 · Space group: P-1 (#2)

Basic Information

Formula
RbSe3S
Alex-ID
agm005890554
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.32
ų
Cell a
7.0359
Å
Cell b
6.3583
Å
Cell c
9.3374
Å
α angle
118.35
°
β angle
93.66
°
γ angle
85.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSe3S
Rb
2.00 · 20.0%
Se
6.00 · 60.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.4965
eV/atom
Corrected total energy
-36.0986
eV
Raw total energy
-34.7717
eV

Electronic Structure

Indirect band gap
0.3109
eV
Direct band gap
0.3109
eV
DOS at Fermi level
-0.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8853_spg2

Decomposition

RbSe4 Rb2S5 Se

Computed at

2023-07-06 02:31:02.516758

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: agm005890554).

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 agm005890554
data_agm005890554
_cell_length_a     7.03591
_cell_length_b     6.35828
_cell_length_c     9.33741
_cell_angle_alpha  118.35250
_cell_angle_beta   93.65553
_cell_angle_gamma  85.51592
_cell_volume       366.31822
_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 0.46362 0.62325 0.68810 1.00000
  Rb2 Rb 0.98776 0.27831 0.95918 1.00000
  Se1 Se 0.48451 0.26209 0.88987 1.00000
  Se2 Se 0.47687 0.85752 0.27047 1.00000
  Se3 Se 0.93245 0.47709 0.47427 1.00000
  Se4 Se 0.96669 0.63952 0.75732 1.00000
  Se5 Se 0.97439 0.04393 0.37674 1.00000
  Se6 Se 0.51868 0.42444 0.17294 1.00000
  S1 S 0.08932 0.88983 0.14267 1.00000
  S2 S 0.36196 0.01173 0.50457 1.00000
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