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RbYZnS3

Alexandria ALEX

Alex-ID: agm002237372 · Space group: Cmcm (#63)

Basic Information

Formula
RbYZnS3
Alex-ID
agm002237372
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
318.86
ų
Cell a
4.0104
Å
Cell b
7.7494
Å
Cell c
10.6225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYZnS3
Y
2.00 · 16.7%
Zn
2.00 · 16.7%
S
6.00 · 50.0%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8439
eV/atom
Corrected total energy
-64.3088
eV
Raw total energy
-60.3281
eV

Electronic Structure

Indirect band gap
2.6622
eV
Direct band gap
2.6622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

RbYZnS3

Computed at

2018-07-24 16:46:31

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: agm002237372).

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 agm002237372
data_agm002237372
_cell_length_a     4.01036
_cell_length_b     7.74936
_cell_length_c     10.62254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01078
_cell_volume       318.85965
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.53805 0.07437 0.25000 1.00000
  Zn2 Zn 0.46195 0.92563 0.75000 1.00000
  S1 S 0.61804 0.23568 0.06363 1.00000
  S2 S 0.05671 0.11422 0.75000 1.00000
  S3 S 0.61804 0.23568 0.43637 1.00000
  S4 S 0.94329 0.88578 0.25000 1.00000
  S5 S 0.38196 0.76432 0.93637 1.00000
  S6 S 0.38196 0.76432 0.56363 1.00000
  Rb1 Rb 0.25742 0.51421 0.25000 1.00000
  Rb2 Rb 0.74258 0.48579 0.75000 1.00000
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