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RbCS(OF)3

Alexandria ALEX

Alex-ID: agm005233354 · Space group: P2_1 (#4)

Basic Information

Formula
RbCS(OF)3
Alex-ID
agm005233354
Elements
5
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
315.84
ų
Cell a
5.8642
Å
Cell b
5.2746
Å
Cell c
10.4724
Å
α angle
77.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCS(OF)3
Rb
2.00 · 11.1%
C
2.00 · 11.1%
S
2.00 · 11.1%
O
6.00 · 33.3%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-2.0878
eV/atom
Corrected total energy
-104.4903
eV
Raw total energy
-98.9496
eV

Electronic Structure

Indirect band gap
5.7222
eV
Direct band gap
5.7562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0281
μB

Additional Information

Prototype ID

ABCD3E3_16_spg4

Decomposition

RbCOF3 RbSO3F CO2 CS14 CF4

Computed at

2023-05-07 13:01:38.583809

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: agm005233354).

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 agm005233354
data_agm005233354
_cell_length_a     5.86418
_cell_length_b     5.27457
_cell_length_c     10.47240
_cell_angle_alpha  77.17709
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.84413
_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 0.34937 0.99523 0.85766 1.00000
  Rb2 Rb 0.84937 0.00477 0.14234 1.00000
  C1 C 0.93336 0.62737 0.64699 1.00000
  C2 C 0.43336 0.37263 0.35301 1.00000
  S1 S 0.33108 0.42987 0.17972 1.00000
  S2 S 0.83108 0.57013 0.82028 1.00000
  O1 O 0.98974 0.37491 0.89066 1.00000
  O2 O 0.59603 0.48280 0.81307 1.00000
  O3 O 0.09603 0.51720 0.18693 1.00000
  O4 O 0.48974 0.62509 0.10934 1.00000
  O5 O 0.85269 0.82673 0.85120 1.00000
  O6 O 0.35269 0.17327 0.14880 1.00000
  F1 F 0.79982 0.80185 0.56585 1.00000
  F2 F 0.43447 0.59698 0.39591 1.00000
  F3 F 0.29982 0.19815 0.43415 1.00000
  F4 F 0.93447 0.40302 0.60409 1.00000
  F5 F 0.15085 0.72249 0.63788 1.00000
  F6 F 0.65085 0.27751 0.36212 1.00000
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