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KRbH6SO6

Alexandria ALEX

Alex-ID: agm006334115 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
KRbH6SO6
Alex-ID
agm006334115
Elements
5
Sites
30
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
387.80
ų
Cell a
6.7251
Å
Cell b
6.7251
Å
Cell c
9.9009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbH6SO6
K
2.00 · 6.7%
Rb
2.00 · 6.7%
H
12.00 · 40.0%
S
2.00 · 6.7%
O
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-1.6729
eV/atom
Corrected total energy
-160.9561
eV
Raw total energy
-151.2017
eV

Electronic Structure

Indirect band gap
4.2587
eV
Direct band gap
4.3646
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6E6_2_spg159

Decomposition

RbHS KH3O2 K2SO4 Rb2SO4 H2O

Computed at

2025-03-15 07:29:40

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: agm006334115).

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 agm006334115
data_agm006334115
_cell_length_a     6.72514
_cell_length_b     6.72514
_cell_length_c     9.90092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       387.80043
_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 0.33333 0.66667 0.22415 1.00000
  K2 K 0.66667 0.33333 0.72415 1.00000
  Rb1 Rb 0.66667 0.33333 0.27007 1.00000
  Rb2 Rb 0.33333 0.66667 0.77007 1.00000
  H1 H 0.39917 0.03651 0.98589 1.00000
  H2 H 0.63734 0.60083 0.98589 1.00000
  H3 H 0.96349 0.36266 0.98589 1.00000
  H4 H 0.36266 0.96349 0.48589 1.00000
  H5 H 0.03651 0.39917 0.48589 1.00000
  H6 H 0.60083 0.63734 0.48589 1.00000
  H7 H 0.63734 0.03651 0.98589 1.00000
  H8 H 0.39917 0.36266 0.98589 1.00000
  H9 H 0.96349 0.60083 0.98589 1.00000
  H10 H 0.60083 0.96349 0.48589 1.00000
  H11 H 0.03651 0.63734 0.48589 1.00000
  H12 H 0.36266 0.39917 0.48589 1.00000
  S1 S 0.00000 0.00000 0.31321 1.00000
  S2 S 0.00000 0.00000 0.81321 1.00000
  O1 O 0.12321 0.87679 0.37415 1.00000
  O2 O 0.75358 0.87679 0.37415 1.00000
  O3 O 0.12321 0.24642 0.37415 1.00000
  O4 O 0.24642 0.12321 0.87415 1.00000
  O5 O 0.87679 0.12321 0.87415 1.00000
  O6 O 0.87679 0.75358 0.87415 1.00000
  O7 O 0.99820 0.49910 0.04145 1.00000
  O8 O 0.50090 0.00180 0.04145 1.00000
  O9 O 0.50090 0.49910 0.04145 1.00000
  O10 O 0.49910 0.50090 0.54145 1.00000
  O11 O 0.49910 0.99820 0.54145 1.00000
  O12 O 0.00180 0.50090 0.54145 1.00000
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