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Rb5Zr2S4ICl8

Alexandria ALEX

Alex-ID: agm010914902 · Space group: Immm (#71)

Basic Information

Formula
Rb5Zr2S4ICl8
Alex-ID
agm010914902
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
642.83
ų
Cell a
10.5823
Å
Cell b
10.5823
Å
Cell c
10.5823
Å
α angle
139.14
°
β angle
122.08
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Zr2S4ICl8
Rb
5.00 · 25.0%
Zr
2.00 · 10.0%
S
4.00 · 20.0%
I
1.00 · 5.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.0155
eV/atom
Corrected total energy
-90.3340
eV
Raw total energy
-87.6802
eV

Electronic Structure

Indirect band gap
1.4672
eV
Direct band gap
1.4797
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

RbS6I ZrS3 RbCl RbI Rb2ZrCl6

Computed at

2024-12-12 07:18:39

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: agm010914902).

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 agm010914902
data_agm010914902
_cell_length_a     10.58228
_cell_length_b     10.58228
_cell_length_c     10.58228
_cell_angle_alpha  139.13739
_cell_angle_beta   122.07857
_cell_angle_gamma  73.29989
_cell_volume       642.83087
_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 0.56609 0.83126 0.73483 1.00000
  Rb2 Rb 0.43391 0.16874 0.26517 1.00000
  Rb3 Rb 0.90357 0.16874 0.73483 1.00000
  Rb4 Rb 0.09643 0.83126 0.26517 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.10251 0.60251 0.50000 1.00000
  Zr2 Zr 0.89749 0.39749 0.50000 1.00000
  S1 S 0.89910 0.26776 0.16686 1.00000
  S2 S 0.10090 0.26776 0.36865 1.00000
  S3 S 0.89910 0.73224 0.63135 1.00000
  S4 S 0.10090 0.73224 0.83314 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.20832 0.95109 0.74277 1.00000
  Cl2 Cl 0.79168 0.53445 0.74277 1.00000
  Cl3 Cl 0.79168 0.04891 0.25723 1.00000
  Cl4 Cl 0.20832 0.46555 0.25723 1.00000
  Cl5 Cl 0.39421 0.63798 0.75624 1.00000
  Cl6 Cl 0.60579 0.36202 0.24376 1.00000
  Cl7 Cl 0.11826 0.36202 0.75624 1.00000
  Cl8 Cl 0.88174 0.63798 0.24376 1.00000
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