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Rb2S2NO6

Alexandria ALEX

Alex-ID: agm005289924 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2S2NO6
Alex-ID
agm005289924
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
413.50
ų
Cell a
7.8827
Å
Cell b
7.8827
Å
Cell c
7.7834
Å
α angle
94.44
°
β angle
94.44
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2S2NO6
Rb
4.00 · 18.2%
S
4.00 · 18.2%
N
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-1.8683
eV/atom
Corrected total energy
-136.8863
eV
Raw total energy
-125.8049
eV

Electronic Structure

Indirect band gap
0.9396
eV
Direct band gap
0.9396
eV
DOS at Fermi level
-0.2824
Total magnetisation
2.2230
μB

Additional Information

Prototype ID

AB2C2D6_987_spg15

Decomposition

SN Rb2S2O7 Rb2SO4 N2

Computed at

2023-05-09 06:18:49.024081

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: agm005289924).

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 agm005289924
data_agm005289924
_cell_length_a     7.88270
_cell_length_b     7.88270
_cell_length_c     7.78341
_cell_angle_alpha  94.44414
_cell_angle_beta   94.44414
_cell_angle_gamma  59.13766
_cell_volume       413.50470
_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 0.66634 0.04623 0.81900 1.00000
  Rb2 Rb 0.95377 0.33366 0.68100 1.00000
  Rb3 Rb 0.33366 0.95377 0.18100 1.00000
  Rb4 Rb 0.04623 0.66634 0.31900 1.00000
  S1 S 0.20674 0.60653 0.83027 1.00000
  S2 S 0.39347 0.79326 0.66973 1.00000
  S3 S 0.79326 0.39347 0.16973 1.00000
  S4 S 0.60653 0.20674 0.33027 1.00000
  N1 N 0.40546 0.59454 0.75000 1.00000
  N2 N 0.59454 0.40546 0.25000 1.00000
  O1 O 0.16471 0.73268 0.98889 1.00000
  O2 O 0.26732 0.83529 0.51111 1.00000
  O3 O 0.83529 0.26732 0.01111 1.00000
  O4 O 0.73268 0.16471 0.48889 1.00000
  O5 O 0.27551 0.39996 0.86161 1.00000
  O6 O 0.60004 0.72449 0.63839 1.00000
  O7 O 0.72449 0.60004 0.13839 1.00000
  O8 O 0.39996 0.27551 0.36161 1.00000
  O9 O 0.04277 0.68840 0.69931 1.00000
  O10 O 0.31160 0.95723 0.80069 1.00000
  O11 O 0.95723 0.31160 0.30069 1.00000
  O12 O 0.68840 0.04277 0.19931 1.00000
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