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Rb3(ZnS2)2

Alexandria ALEX

Alex-ID: agm005658587 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(ZnS2)2
Alex-ID
agm005658587
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.11
ų
Cell a
4.1597
Å
Cell b
8.0857
Å
Cell c
8.9104
Å
α angle
116.42
°
β angle
103.51
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(ZnS2)2
Rb
3.00 · 33.3%
Zn
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.1495
eV/atom
Corrected total energy
-32.3146
eV
Raw total energy
-29.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
1.8975
Total magnetisation
1.0244
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

Rb2S3 Rb2Zn3S4 Rb2ZnS2

Computed at

2023-06-29 02:48:17.769616

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: agm005658587).

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 agm005658587
data_agm005658587
_cell_length_a     4.15968
_cell_length_b     8.08572
_cell_length_c     8.91041
_cell_angle_alpha  116.41830
_cell_angle_beta   103.51191
_cell_angle_gamma  89.99092
_cell_volume       259.10613
_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 0.12972 0.54650 0.25934 1.00000
  Rb2 Rb 0.87028 0.45350 0.74066 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67233 0.95090 0.34538 1.00000
  Zn2 Zn 0.32767 0.04910 0.65462 1.00000
  S1 S 0.53051 0.71972 0.06105 1.00000
  S2 S 0.21192 0.13894 0.42422 1.00000
  S3 S 0.46949 0.28028 0.93895 1.00000
  S4 S 0.78808 0.86106 0.57578 1.00000
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