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HEAS Data Platform · Materials Science Database

K2RbH3(SO4)3

Alexandria ALEX

Alex-ID: agm006298076 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K2RbH3(SO4)3
Alex-ID
agm006298076
Elements
5
Sites
84
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,397.59
ų
Cell a
11.1805
Å
Cell b
11.1805
Å
Cell c
11.1805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbH3(SO4)3
K
8.00 · 9.5%
Rb
4.00 · 4.8%
H
12.00 · 14.3%
S
12.00 · 14.3%
O
48.00 · 57.1%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.0663
eV/atom
Corrected total energy
-512.6570
eV
Raw total energy
-470.9856
eV

Electronic Structure

Indirect band gap
5.2427
eV
Direct band gap
5.2443
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2569
μB

Additional Information

Prototype ID

AB2C3D3E12_8_spg198

Decomposition

KHSO4 RbHSO4

Computed at

2025-03-11 09:40:47

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: agm006298076).

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 agm006298076
data_agm006298076
_cell_length_a     11.18047
_cell_length_b     11.18047
_cell_length_c     11.18047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1397.58970
_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 0.80495 0.80495 0.80495 1.00000
  K2 K 0.19505 0.30495 0.69505 1.00000
  K3 K 0.30495 0.69505 0.19505 1.00000
  K4 K 0.69505 0.19505 0.30495 1.00000
  K5 K 0.39062 0.89062 0.60938 1.00000
  K6 K 0.89062 0.60938 0.39062 1.00000
  K7 K 0.60938 0.39062 0.89062 1.00000
  K8 K 0.10938 0.10938 0.10938 1.00000
  Rb1 Rb 0.03143 0.96857 0.46857 1.00000
  Rb2 Rb 0.53143 0.53143 0.53143 1.00000
  Rb3 Rb 0.46857 0.03143 0.96857 1.00000
  Rb4 Rb 0.96857 0.46857 0.03143 1.00000
  H1 H 0.12909 0.85319 0.98243 1.00000
  H2 H 0.01757 0.62909 0.64681 1.00000
  H3 H 0.35319 0.51757 0.87091 1.00000
  H4 H 0.62909 0.64681 0.01757 1.00000
  H5 H 0.51757 0.87091 0.35319 1.00000
  H6 H 0.85319 0.98243 0.12909 1.00000
  H7 H 0.87091 0.35319 0.51757 1.00000
  H8 H 0.98243 0.12909 0.85319 1.00000
  H9 H 0.64681 0.01757 0.62909 1.00000
  H10 H 0.37091 0.14681 0.48243 1.00000
  H11 H 0.48243 0.37091 0.14681 1.00000
  H12 H 0.14681 0.48243 0.37091 1.00000
  S1 S 0.99580 0.78197 0.10785 1.00000
  S2 S 0.89215 0.49580 0.71803 1.00000
  S3 S 0.28197 0.39215 0.00420 1.00000
  S4 S 0.49580 0.71803 0.89215 1.00000
  S5 S 0.39215 0.00420 0.28197 1.00000
  S6 S 0.78197 0.10785 0.99580 1.00000
  S7 S 0.00420 0.28197 0.39215 1.00000
  S8 S 0.10785 0.99580 0.78197 1.00000
  S9 S 0.71803 0.89215 0.49580 1.00000
  S10 S 0.50420 0.21803 0.60785 1.00000
  S11 S 0.60785 0.50420 0.21803 1.00000
  S12 S 0.21803 0.60785 0.50420 1.00000
  O1 O 0.12339 0.78688 0.04448 1.00000
  O2 O 0.95552 0.62339 0.71312 1.00000
  O3 O 0.28688 0.45552 0.87661 1.00000
  O4 O 0.62339 0.71312 0.95552 1.00000
  O5 O 0.45552 0.87661 0.28688 1.00000
  O6 O 0.78688 0.04448 0.12339 1.00000
  O7 O 0.87661 0.28688 0.45552 1.00000
  O8 O 0.04448 0.12339 0.78688 1.00000
  O9 O 0.71312 0.95552 0.62339 1.00000
  O10 O 0.37661 0.21312 0.54448 1.00000
  O11 O 0.54448 0.37661 0.21312 1.00000
  O12 O 0.21312 0.54448 0.37661 1.00000
  O13 O 0.97205 0.90452 0.15352 1.00000
  O14 O 0.84648 0.47205 0.59548 1.00000
  O15 O 0.40452 0.34648 0.02795 1.00000
  O16 O 0.47205 0.59548 0.84648 1.00000
  O17 O 0.34648 0.02795 0.40452 1.00000
  O18 O 0.90452 0.15352 0.97205 1.00000
  O19 O 0.02795 0.40452 0.34648 1.00000
  O20 O 0.15352 0.97205 0.90452 1.00000
  O21 O 0.59548 0.84648 0.47205 1.00000
  O22 O 0.52795 0.09548 0.65352 1.00000
  O23 O 0.65352 0.52795 0.09548 1.00000
  O24 O 0.09548 0.65352 0.52795 1.00000
  O25 O 0.01623 0.69559 0.20426 1.00000
  O26 O 0.79574 0.51623 0.80441 1.00000
  O27 O 0.19559 0.29574 0.98377 1.00000
  O28 O 0.51623 0.80441 0.79574 1.00000
  O29 O 0.29574 0.98377 0.19559 1.00000
  O30 O 0.69559 0.20426 0.01623 1.00000
  O31 O 0.98377 0.19559 0.29574 1.00000
  O32 O 0.20426 0.01623 0.69559 1.00000
  O33 O 0.80441 0.79574 0.51623 1.00000
  O34 O 0.48377 0.30441 0.70426 1.00000
  O35 O 0.70426 0.48377 0.30441 1.00000
  O36 O 0.30441 0.70426 0.48377 1.00000
  O37 O 0.90802 0.74209 0.01994 1.00000
  O38 O 0.98006 0.40802 0.75791 1.00000
  O39 O 0.24209 0.48006 0.09198 1.00000
  O40 O 0.40802 0.75791 0.98006 1.00000
  O41 O 0.48006 0.09198 0.24209 1.00000
  O42 O 0.74209 0.01994 0.90802 1.00000
  O43 O 0.09198 0.24209 0.48006 1.00000
  O44 O 0.01994 0.90802 0.74209 1.00000
  O45 O 0.75791 0.98006 0.40802 1.00000
  O46 O 0.59198 0.25791 0.51994 1.00000
  O47 O 0.51994 0.59198 0.25791 1.00000
  O48 O 0.25791 0.51994 0.59198 1.00000
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