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Rb2PdS6(O3F)6

Alexandria ALEX

Alex-ID: agm010921729 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Rb2PdS6(O3F)6
Alex-ID
agm010921729
Elements
5
Sites
33
Space group
P321 (#150)
Crystal system
trigonal
Volume
605.51
ų
Cell a
9.2377
Å
Cell b
9.2377
Å
Cell c
8.1936
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PdS6(O3F)6
Rb
2.00 · 6.1%
Pd
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
-2.0456
eV/atom
Corrected total energy
-197.1679
eV
Raw total energy
-180.5459
eV

Electronic Structure

Indirect band gap
1.4554
eV
Direct band gap
1.4593
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6E18_1_spg150

Decomposition

Rb2PdS6(O3F)6

Computed at

2025-01-19 21:04:16

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: agm010921729).

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 agm010921729
data_agm010921729
_cell_length_a     9.23771
_cell_length_b     9.23771
_cell_length_c     8.19355
_cell_angle_alpha  89.98263
_cell_angle_beta   90.01739
_cell_angle_gamma  120.00175
_cell_volume       605.51342
_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 0.66696 0.33354 0.62299 1.00000
  Rb2 Rb 0.33354 0.66696 0.37701 1.00000
  Pd1 Pd 0.00019 0.00019 1.00000 1.00000
  S1 S 0.66432 0.89000 0.77077 1.00000
  S2 S 0.33601 0.22603 0.22929 1.00000
  S3 S 0.11033 0.77435 0.77098 1.00000
  S4 S 0.77435 0.11033 0.22902 1.00000
  S5 S 0.22603 0.33601 0.77071 1.00000
  S6 S 0.89000 0.66432 0.22923 1.00000
  O1 O 0.05957 0.71096 0.26501 1.00000
  O2 O 0.13558 0.93518 0.84453 1.00000
  O3 O 0.23773 0.81829 0.64941 1.00000
  O4 O 0.20030 0.06516 0.15593 1.00000
  O5 O 0.81829 0.23773 0.35059 1.00000
  O6 O 0.58085 0.76261 0.64919 1.00000
  O7 O 0.93518 0.13558 0.15547 1.00000
  O8 O 0.65155 0.94074 0.26490 1.00000
  O9 O 0.06516 0.20030 0.84407 1.00000
  O10 O 0.34895 0.28934 0.73506 1.00000
  O11 O 0.76261 0.58085 0.35081 1.00000
  O12 O 0.18214 0.41948 0.64906 1.00000
  O13 O 0.80005 0.86488 0.84420 1.00000
  O14 O 0.28934 0.34895 0.26494 1.00000
  O15 O 0.86488 0.80005 0.15580 1.00000
  O16 O 0.71096 0.05957 0.73499 1.00000
  O17 O 0.41948 0.18214 0.35095 1.00000
  O18 O 0.94074 0.65155 0.73510 1.00000
  F1 F 0.30305 0.46592 0.91847 1.00000
  F2 F 0.83709 0.53442 0.08147 1.00000
  F3 F 0.53442 0.83709 0.91853 1.00000
  F4 F 0.46592 0.30306 0.08153 1.00000
  F5 F 0.16309 0.69712 0.91872 1.00000
  F6 F 0.69712 0.16309 0.08128 1.00000
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