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Rb2IrS6(O3F)6

Alexandria ALEX

Alex-ID: agm010921663 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Rb2IrS6(O3F)6
Alex-ID
agm010921663
Elements
5
Sites
33
Space group
P321 (#150)
Crystal system
trigonal
Volume
618.50
ų
Cell a
8.5576
Å
Cell b
9.1350
Å
Cell c
9.1360
Å
α angle
120.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2IrS6(O3F)6
Rb
2.00 · 6.1%
Ir
1.00 · 3.0%
S
6.00 · 18.2%
O
18.00 · 54.5%
F
6.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0598
eV/atom
Corrected total energy
-201.3068
eV
Raw total energy
-184.6849
eV

Electronic Structure

Indirect band gap
0.3754
eV
Direct band gap
0.3807
eV
DOS at Fermi level
3.3445
Total magnetisation
1.0601
μB

Additional Information

Prototype ID

AB2C6D6E18_1_spg150

Decomposition

Rb2IrS6(O3F)6

Computed at

2025-01-13 14:04:45

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: agm010921663).

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 agm010921663
data_agm010921663
_cell_length_a     8.55761
_cell_length_b     9.13504
_cell_length_c     9.13597
_cell_angle_alpha  120.00272
_cell_angle_beta   90.02348
_cell_angle_gamma  89.99562
_cell_volume       618.49516
_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 0.40445 0.66682 0.33332 1.00000
  Rb2 Rb 0.59554 0.33335 0.66669 1.00000
  Ir1 Ir 0.00006 0.99996 0.99996 1.00000
  S1 S 0.22549 0.24193 0.32577 1.00000
  S2 S 0.77478 0.91604 0.67411 1.00000
  S3 S 0.22403 0.67299 0.91525 1.00000
  S4 S 0.77637 0.32690 0.24284 1.00000
  S5 S 0.22393 0.08378 0.75704 1.00000
  S6 S 0.77538 0.75832 0.08496 1.00000
  O1 O 0.75632 0.63953 0.90863 1.00000
  O2 O 0.14198 0.79702 0.87500 1.00000
  O3 O 0.35366 0.60100 0.80197 1.00000
  O4 O 0.85728 0.87544 0.79767 1.00000
  O5 O 0.64643 0.39877 0.20178 1.00000
  O6 O 0.35564 0.20030 0.39692 1.00000
  O7 O 0.85834 0.20312 0.07846 1.00000
  O8 O 0.75819 0.26911 0.36151 1.00000
  O9 O 0.14208 0.12441 0.92145 1.00000
  O10 O 0.24195 0.90729 0.63832 1.00000
  O11 O 0.64584 0.80020 0.19844 1.00000
  O12 O 0.35396 0.19657 0.79801 1.00000
  O13 O 0.14272 0.07787 0.20239 1.00000
  O14 O 0.75659 0.09253 0.73193 1.00000
  O15 O 0.85803 0.92222 0.12505 1.00000
  O16 O 0.24366 0.36058 0.26795 1.00000
  O17 O 0.64470 0.80322 0.60273 1.00000
  O18 O 0.24274 0.73062 0.09163 1.00000
  F1 F 0.09658 0.14979 0.67598 1.00000
  F2 F 0.90259 0.67659 0.15043 1.00000
  F3 F 0.09889 0.32360 0.47346 1.00000
  F4 F 0.90160 0.85005 0.52666 1.00000
  F5 F 0.09647 0.52616 0.84966 1.00000
  F6 F 0.90374 0.47393 0.32403 1.00000
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