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KRb(SO3)2

Alexandria ALEX

Alex-ID: agm004944862 · Space group: C2/c (#15)

Basic Information

Formula
KRb(SO3)2
Alex-ID
agm004944862
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
384.60
ų
Cell a
7.6737
Å
Cell b
7.6737
Å
Cell c
6.8620
Å
α angle
102.35
°
β angle
102.35
°
γ angle
91.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(SO3)2
K
2.00 · 10.0%
Rb
2.00 · 10.0%
S
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-2.0314
eV/atom
Corrected total energy
-120.7767
eV
Raw total energy
-109.6954
eV

Electronic Structure

Indirect band gap
0.0125
eV
Direct band gap
0.0125
eV
DOS at Fermi level
5.5909
Total magnetisation
0.0055
μB

Additional Information

Prototype ID

ABC2D6_561_spg15

Decomposition

K2S2O7 Rb2S2O7 K2SO4 S8O

Computed at

2022-07-31 04:54:00.905075

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: agm004944862).

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 agm004944862
data_agm004944862
_cell_length_a     7.67374
_cell_length_b     7.67374
_cell_length_c     6.86197
_cell_angle_alpha  102.35360
_cell_angle_beta   102.35360
_cell_angle_gamma  91.27140
_cell_volume       384.60166
_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
  K1 K 0.61747 0.38253 0.25000 1.00000
  K2 K 0.38253 0.61747 0.75000 1.00000
  Rb1 Rb 0.17622 0.82378 0.25000 1.00000
  Rb2 Rb 0.82378 0.17622 0.75000 1.00000
  S1 S 0.30508 0.14767 0.76022 1.00000
  S2 S 0.85233 0.69492 0.73978 1.00000
  S3 S 0.69492 0.85233 0.23978 1.00000
  S4 S 0.14767 0.30508 0.26022 1.00000
  O1 O 0.96248 0.35439 0.18662 1.00000
  O2 O 0.64561 0.03752 0.31338 1.00000
  O3 O 0.03752 0.64561 0.81338 1.00000
  O4 O 0.35439 0.96248 0.68662 1.00000
  O5 O 0.20651 0.16067 0.10520 1.00000
  O6 O 0.83933 0.79349 0.39480 1.00000
  O7 O 0.79349 0.83933 0.89480 1.00000
  O8 O 0.16067 0.20651 0.60520 1.00000
  O9 O 0.27865 0.46532 0.33211 1.00000
  O10 O 0.53468 0.72135 0.16789 1.00000
  O11 O 0.72135 0.53468 0.66789 1.00000
  O12 O 0.46532 0.27865 0.83211 1.00000
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