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Rb3YS3

Alexandria ALEX

Alex-ID: agm005890556 · Space group: C2/m (#12)

Basic Information

Formula
Rb3YS3
Alex-ID
agm005890556
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
528.18
ų
Cell a
8.4736
Å
Cell b
8.4736
Å
Cell c
8.2057
Å
α angle
95.39
°
β angle
95.39
°
γ angle
114.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3YS3
Rb
6.00 · 42.9%
Y
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.7312
eV/atom
Corrected total energy
-67.7332
eV
Raw total energy
-63.7524
eV

Electronic Structure

Indirect band gap
2.4745
eV
Direct band gap
2.4963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

RbYS2 Rb2S

Computed at

2023-08-06 19:35:53.952154

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: agm005890556).

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 agm005890556
data_agm005890556
_cell_length_a     8.47355
_cell_length_b     8.47355
_cell_length_c     8.20568
_cell_angle_alpha  95.38776
_cell_angle_beta   95.38776
_cell_angle_gamma  114.45737
_cell_volume       528.17929
_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 0.62037 0.62037 0.36378 1.00000
  Rb2 Rb 0.18413 0.81587 0.50000 1.00000
  Rb3 Rb 0.81587 0.18413 0.50000 1.00000
  Rb4 Rb 0.25066 0.74934 0.00000 1.00000
  Rb5 Rb 0.74934 0.25066 1.00000 1.00000
  Rb6 Rb 0.37963 0.37963 0.63622 1.00000
  Y1 Y 0.81973 0.81973 0.85849 1.00000
  Y2 Y 0.18027 0.18027 0.14151 1.00000
  S1 S 0.90259 0.90259 0.18634 1.00000
  S2 S 0.83450 0.54109 0.72774 1.00000
  S3 S 0.54109 0.83450 0.72774 1.00000
  S4 S 0.16550 0.45891 0.27226 1.00000
  S5 S 0.45891 0.16550 0.27226 1.00000
  S6 S 0.09741 0.09741 0.81366 1.00000
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