Rb2CdH4(Cl2O7)2

Alexandria ALEX

Alex-ID: agm006302115 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb2CdH4(Cl2O7)2

Alex-ID

agm006302115

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

415.11

Å³

Cell a

8.0865

Cell b

8.0397

Cell c

8.4082

α angle

102.71

β angle

115.61

γ angle

110.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2CdH4(Cl2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0515

eV/atom

Formation energy

-1.1235

eV/atom

Corrected total energy

-118.3359

Raw total energy

-108.5038

Electronic Structure

Indirect band gap

4.5621

Direct band gap

4.6096

DOS at Fermi level

0.0000

Total magnetisation

0.0010

μB

Additional Information

Prototype ID

AB2C4D4E14_2_spg5

Decomposition

Cd(ClO)2 RbClO4 H2O RbO12 ClO2

Computed at

2025-02-26 07:07:21

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: agm006302115).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006302115
data_agm006302115
_cell_length_a     8.08649
_cell_length_b     8.03968
_cell_length_c     8.40817
_cell_angle_alpha  102.70928
_cell_angle_beta   115.61192
_cell_angle_gamma  110.41753
_cell_volume       415.11457
_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 0.03381 0.05046 0.00800 1.00000
  Rb2 Rb 0.50715 0.51234 0.97204 1.00000
  Cd1 Cd 0.43604 0.93553 0.50679 1.00000
  H1 H 0.06464 0.57730 0.36485 1.00000
  H2 H 0.68026 0.29658 0.50113 1.00000
  H3 H 0.82166 0.19180 0.54754 1.00000
  H4 H 0.20526 0.67203 0.60709 1.00000
  Cl1 Cl 0.05060 0.56798 0.03169 1.00000
  Cl2 Cl 0.04907 0.03084 0.46847 1.00000
  Cl3 Cl 0.57510 0.58748 0.52415 1.00000
  Cl4 Cl 0.49301 0.99763 0.95773 1.00000
  O1 O 0.90487 0.50111 0.09861 1.00000
  O2 O 0.17847 0.46732 0.06985 1.00000
  O3 O 0.20495 0.78970 0.16217 1.00000
  O4 O 0.87589 0.95341 0.25916 1.00000
  O5 O 0.64350 0.47805 0.41947 1.00000
  O6 O 0.26021 0.12038 0.48350 1.00000
  O7 O 0.70136 0.19833 0.54789 1.00000
  O8 O 0.20741 0.65281 0.48769 1.00000
  O9 O 0.65628 0.79069 0.52481 1.00000
  O10 O 0.05587 0.20495 0.58951 1.00000
  O11 O 0.68992 0.62093 0.73330 1.00000
  O12 O 0.60319 0.03095 0.84950 1.00000
  O13 O 0.36312 0.09620 0.91878 1.00000
  O14 O 0.34216 0.77900 0.86629 1.00000

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