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Cs2RhS6(O3F)6

Alexandria ALEX

Alex-ID: agm010921709 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Cs2RhS6(O3F)6
Alex-ID
agm010921709
Elements
5
Sites
33
Space group
P321 (#150)
Crystal system
trigonal
Volume
611.91
ų
Cell a
9.6182
Å
Cell b
9.6182
Å
Cell c
7.6378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhS6(O3F)6
Cs
2.00 · 6.1%
Rh
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
-2.0660
eV/atom
Corrected total energy
-199.7784
eV
Raw total energy
-183.1564
eV

Electronic Structure

Indirect band gap
0.1409
eV
Direct band gap
0.1411
eV
DOS at Fermi level
9.3862
Total magnetisation
1.1383
μB

Additional Information

Prototype ID

AB2C6D6E18_1_spg150

Decomposition

Cs2RhS6(O3F)6

Computed at

2025-01-27 21:48:49

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: agm010921709).

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 agm010921709
data_agm010921709
_cell_length_a     9.61822
_cell_length_b     9.61822
_cell_length_c     7.63783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       611.91390
_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
  Cs1 Cs 0.33333 0.66667 0.31977 1.00000
  Cs2 Cs 0.66667 0.33333 0.68023 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87157 0.20984 0.22606 1.00000
  S2 S 0.20984 0.87157 0.77394 1.00000
  S3 S 0.79016 0.66173 0.22606 1.00000
  S4 S 0.12843 0.33827 0.77394 1.00000
  S5 S 0.33827 0.12843 0.22606 1.00000
  S6 S 0.66173 0.79016 0.77394 1.00000
  O1 O 0.66346 0.64324 0.79502 1.00000
  O2 O 0.93954 0.81469 0.16976 1.00000
  O3 O 0.82381 0.60705 0.38664 1.00000
  O4 O 0.06046 0.87516 0.83024 1.00000
  O5 O 0.21676 0.39295 0.61336 1.00000
  O6 O 0.78324 0.17619 0.38664 1.00000
  O7 O 0.12484 0.18531 0.83024 1.00000
  O8 O 0.97977 0.33654 0.79502 1.00000
  O9 O 0.18531 0.12484 0.16976 1.00000
  O10 O 0.33654 0.97977 0.20498 1.00000
  O11 O 0.60705 0.82381 0.61336 1.00000
  O12 O 0.39295 0.21676 0.38664 1.00000
  O13 O 0.87516 0.06046 0.16976 1.00000
  O14 O 0.35676 0.02023 0.79502 1.00000
  O15 O 0.81469 0.93954 0.83024 1.00000
  O16 O 0.02023 0.35676 0.20498 1.00000
  O17 O 0.17619 0.78324 0.61336 1.00000
  O18 O 0.64324 0.66346 0.20498 1.00000
  F1 F 0.46070 0.24712 0.08052 1.00000
  F2 F 0.53930 0.78643 0.91948 1.00000
  F3 F 0.75288 0.21357 0.08052 1.00000
  F4 F 0.21357 0.75288 0.91948 1.00000
  F5 F 0.78643 0.53930 0.08052 1.00000
  F6 F 0.24712 0.46070 0.91948 1.00000
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