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Rb5IrS5

Alexandria ALEX

Alex-ID: agm003673373 · Space group: C2/m (#12)

Basic Information

Formula
Rb5IrS5
Alex-ID
agm003673373
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.51
ų
Cell a
6.2094
Å
Cell b
7.9270
Å
Cell c
8.7404
Å
α angle
108.52
°
β angle
90.00
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5IrS5
Rb
5.00 · 45.5%
Ir
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2987
eV/atom
Formation energy
-0.8488
eV/atom
Corrected total energy
-43.6726
eV
Raw total energy
-40.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.2339
Total magnetisation
2.5655
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb2(IrS2)3 Rb2S RbS

Computed at

2022-04-09 18:02:07.189049

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: agm003673373).

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 agm003673373
data_agm003673373
_cell_length_a     6.20944
_cell_length_b     7.92702
_cell_length_c     8.74037
_cell_angle_alpha  108.52054
_cell_angle_beta   90.00000
_cell_angle_gamma  113.05803
_cell_volume       371.51393
_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 0.69445 0.38891 0.29973 1.00000
  Rb2 Rb 0.66530 0.33059 0.83625 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.33470 0.66941 0.16375 1.00000
  Rb5 Rb 0.30555 0.61109 0.70027 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88002 0.76003 0.12102 1.00000
  S2 S 0.87393 0.74786 0.73757 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.12607 0.25214 0.26243 1.00000
  S5 S 0.11998 0.23997 0.87898 1.00000
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