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Rb2ZnSiS4

Alexandria ALEX

Alex-ID: agm004765482 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Rb2ZnSiS4
Alex-ID
agm004765482
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
213.95
ų
Cell a
7.0740
Å
Cell b
7.0739
Å
Cell c
6.5808
Å
α angle
122.51
°
β angle
122.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnSiS4
Rb
2.00 · 25.0%
Zn
1.00 · 12.5%
Si
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-1.3256
eV/atom
Corrected total energy
-35.7506
eV
Raw total energy
-33.0968
eV

Electronic Structure

Indirect band gap
3.0582
eV
Direct band gap
3.1046
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

Rb2ZnSiS4

Computed at

2022-07-20 20:46:26.757345

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: agm004765482).

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 agm004765482
data_agm004765482
_cell_length_a     7.07399
_cell_length_b     7.07389
_cell_length_c     6.58080
_cell_angle_alpha  122.51491
_cell_angle_beta   122.51571
_cell_angle_gamma  90.00146
_cell_volume       213.95323
_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 0.48585 0.98580 0.97165 1.00000
  Rb2 Rb 0.23583 0.23584 0.47165 1.00000
  Zn1 Zn 0.98594 0.48594 0.97194 1.00000
  Si1 Si 0.73589 0.73590 0.47180 1.00000
  S1 S 0.73366 0.63781 0.72942 1.00000
  S2 S 0.83386 0.47594 0.21402 1.00000
  S3 S 0.38017 0.73817 0.21412 1.00000
  S4 S 0.99585 0.09165 0.72950 1.00000
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