Navigation

HEAS Data Platform · Materials Science Database

Rb3SeS3

Alexandria ALEX

Alex-ID: agm003544707 · Space group: P6_3/m (#176)

Basic Information

Formula
Rb3SeS3
Alex-ID
agm003544707
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
550.43
ų
Cell a
6.7672
Å
Cell b
9.6913
Å
Cell c
9.6913
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SeS3
Rb
6.00 · 42.9%
Se
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.9799
eV/atom
Corrected total energy
-51.2697
eV
Raw total energy
-47.2889
eV

Electronic Structure

Indirect band gap
0.1379
eV
Direct band gap
0.2676
eV
DOS at Fermi level
4.9775
Total magnetisation
2.0808
μB

Additional Information

Prototype ID

AB3C3_322_spg194

Decomposition

RbSe Rb2S3

Computed at

2022-04-04 10:18:29.202939

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: agm003544707).

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 agm003544707
data_agm003544707
_cell_length_a     6.76716
_cell_length_b     9.69134
_cell_length_c     9.69134
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.43386
_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 0.75000 0.71215 0.62912 1.00000
  Rb2 Rb 0.75000 0.37088 0.08303 1.00000
  Rb3 Rb 0.75000 0.91697 0.28785 1.00000
  Rb4 Rb 0.25000 0.28785 0.37088 1.00000
  Rb5 Rb 0.25000 0.62912 0.91697 1.00000
  Rb6 Rb 0.25000 0.08303 0.71215 1.00000
  Se1 Se 0.25000 0.66667 0.33333 1.00000
  Se2 Se 0.75000 0.33333 0.66667 1.00000
  S1 S 0.25000 0.69530 0.59520 1.00000
  S2 S 0.25000 0.40480 0.10010 1.00000
  S3 S 0.25000 0.89990 0.30470 1.00000
  S4 S 0.75000 0.30470 0.40480 1.00000
  S5 S 0.75000 0.59520 0.89990 1.00000
  S6 S 0.75000 0.10010 0.69530 1.00000
Get direct link