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RbZr5S8

Alexandria ALEX

Alex-ID: agm006115700 · Space group: C2/m (#12)

Basic Information

Formula
RbZr5S8
Alex-ID
agm006115700
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.39
ų
Cell a
3.6370
Å
Cell b
9.5471
Å
Cell c
9.5580
Å
α angle
104.26
°
β angle
100.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZr5S8
Rb
1.00 · 7.1%
Zr
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.9646
eV/atom
Corrected total energy
-104.2328
eV
Raw total energy
-98.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Rb(ZrS2)2 ZrS Zr2S3

Computed at

2023-08-11 08:16:19.958674

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: agm006115700).

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 agm006115700
data_agm006115700
_cell_length_a     3.63698
_cell_length_b     9.54711
_cell_length_c     9.55796
_cell_angle_alpha  104.25942
_cell_angle_beta   100.96791
_cell_angle_gamma  90.00001
_cell_volume       315.39422
_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 0.49994 0.49977 0.99988 1.00000
  Zr1 Zr 0.29269 0.64993 0.58538 1.00000
  Zr2 Zr 0.70732 0.35011 0.41464 1.00000
  Zr3 Zr 0.33414 0.00793 0.66829 1.00000
  Zr4 Zr 0.66586 0.99210 0.33172 1.00000
  Zr5 Zr 0.00001 0.00001 0.00002 1.00000
  S1 S 0.24164 0.17288 0.48329 1.00000
  S2 S 0.75836 0.82716 0.51673 1.00000
  S3 S 0.16026 0.49579 0.32052 1.00000
  S4 S 0.83975 0.50426 0.67950 1.00000
  S5 S 0.08826 0.82844 0.17652 1.00000
  S6 S 0.91175 0.17159 0.82350 1.00000
  S7 S 0.42305 0.83626 0.84611 1.00000
  S8 S 0.57696 0.16377 0.15392 1.00000
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