Navigation

HEAS Data Platform · Materials Science Database

RbCdH5(SO5)2

Alexandria ALEX

Alex-ID: agm006319862 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbCdH5(SO5)2
Alex-ID
agm006319862
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.46
ų
Cell a
4.9550
Å
Cell b
5.9023
Å
Cell c
8.7866
Å
α angle
103.64
°
β angle
97.38
°
γ angle
95.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdH5(SO5)2
Rb
1.00 · 5.3%
Cd
1.00 · 5.3%
H
5.00 · 26.3%
S
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.8108
eV/atom
Corrected total energy
-110.3315
eV
Raw total energy
-101.9817
eV

Electronic Structure

Indirect band gap
4.2169
eV
Direct band gap
4.2737
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0169
μB

Additional Information

Prototype ID

ABC2D5E10_4_spg1

Decomposition

CdH2SO5 RbHSO4 H2O

Computed at

2025-01-07 09:15:26

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: agm006319862).

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 agm006319862
data_agm006319862
_cell_length_a     4.95499
_cell_length_b     5.90230
_cell_length_c     8.78663
_cell_angle_alpha  103.63592
_cell_angle_beta   97.37771
_cell_angle_gamma  95.62535
_cell_volume       245.45789
_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 0.01031 0.00627 0.49692 1.00000
  Cd1 Cd 0.00870 0.00850 0.00795 1.00000
  H1 H 0.99380 0.34385 0.82179 1.00000
  H2 H 0.99229 0.65695 0.18145 1.00000
  H3 H 0.70703 0.34272 0.87890 1.00000
  H4 H 0.27729 0.63584 0.12320 1.00000
  H5 H 0.49380 0.52904 0.51387 1.00000
  S1 S 0.40300 0.68099 0.75531 1.00000
  S2 S 0.59814 0.32667 0.25207 1.00000
  O1 O 0.49683 0.69800 0.59434 1.00000
  O2 O 0.48743 0.30915 0.40102 1.00000
  O3 O 0.24970 0.88337 0.79549 1.00000
  O4 O 0.75863 0.12604 0.20970 1.00000
  O5 O 0.84572 0.24064 0.84871 1.00000
  O6 O 0.14604 0.74837 0.14857 1.00000
  O7 O 0.23493 0.45156 0.72658 1.00000
  O8 O 0.77048 0.55649 0.28125 1.00000
  O9 O 0.64906 0.69926 0.87438 1.00000
  O10 O 0.36783 0.31127 0.11950 1.00000
Get direct link