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RbAl5(ZnS3)4

Alexandria ALEX

Alex-ID: agm021195847 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbAl5(ZnS3)4
Alex-ID
agm021195847
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
487.16
ų
Cell a
8.3548
Å
Cell b
8.4084
Å
Cell c
8.4365
Å
α angle
107.69
°
β angle
107.37
°
γ angle
107.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAl5(ZnS3)4
Rb
1.00 · 4.5%
Al
5.00 · 22.7%
Zn
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.3962
eV/atom
Corrected total energy
-105.0533
eV
Raw total energy
-97.0917
eV

Electronic Structure

Indirect band gap
3.0267
eV
Direct band gap
3.0267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D12_8_spg1

Decomposition

RbAl5(ZnS3)4

Computed at

2025-03-09 10:29:20

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: agm021195847).

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 agm021195847
data_agm021195847
_cell_length_a     8.35478
_cell_length_b     8.40841
_cell_length_c     8.43650
_cell_angle_alpha  107.68858
_cell_angle_beta   107.36709
_cell_angle_gamma  107.34288
_cell_volume       487.16193
_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 0.00464 0.00136 0.00673 1.00000
  Al1 Al 0.65888 0.51176 0.05830 1.00000
  Al2 Al 0.50723 0.05906 0.65727 1.00000
  Al3 Al 0.06604 0.66623 0.51733 1.00000
  Al4 Al 0.81466 0.98227 0.43940 1.00000
  Al5 Al 0.97957 0.44100 0.81797 1.00000
  Zn1 Zn 0.29551 0.37204 0.60362 1.00000
  Zn2 Zn 0.36252 0.59696 0.28284 1.00000
  Zn3 Zn 0.60441 0.28721 0.36748 1.00000
  Zn4 Zn 0.43930 0.81648 0.98062 1.00000
  S1 S 0.06638 0.21911 0.69445 1.00000
  S2 S 0.21018 0.68913 0.06784 1.00000
  S3 S 0.70334 0.07239 0.22435 1.00000
  S4 S 0.30543 0.92426 0.76150 1.00000
  S5 S 0.91555 0.76404 0.31044 1.00000
  S6 S 0.76342 0.30412 0.91552 1.00000
  S7 S 0.55837 0.61914 0.85489 1.00000
  S8 S 0.61963 0.85496 0.54921 1.00000
  S9 S 0.85777 0.55424 0.62408 1.00000
  S10 S 0.37237 0.14520 0.44820 1.00000
  S11 S 0.14684 0.45305 0.37665 1.00000
  S12 S 0.45332 0.37136 0.14667 1.00000
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