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CdH8(ClO6)2

Alexandria ALEX

Alex-ID: agm006709286 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdH8(ClO6)2
Alex-ID
agm006709286
Elements
4
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.39
ų
Cell a
7.1959
Å
Cell b
7.1959
Å
Cell c
6.3884
Å
α angle
70.72
°
β angle
70.72
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH8(ClO6)2
Cd
1.00 · 4.3%
H
8.00 · 34.8%
Cl
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0674
eV/atom
Corrected total energy
-113.3985
eV
Raw total energy
-104.9710
eV

Electronic Structure

Indirect band gap
4.3943
eV
Direct band gap
4.3943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2021
μB

Additional Information

Prototype ID

AB2C8D12_1_spg2

Decomposition

CdH8(ClO6)2

Computed at

2024-02-25 01:31:37

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: agm006709286).

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 agm006709286
data_agm006709286
_cell_length_a     7.19585
_cell_length_b     7.19585
_cell_length_c     6.38840
_cell_angle_alpha  70.71773
_cell_angle_beta   70.71773
_cell_angle_gamma  68.64981
_cell_volume       282.39005
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.95506 0.76069 0.23073 1.00000
  H2 H 0.76069 0.95506 0.23073 1.00000
  H3 H 0.70569 0.39162 0.36904 1.00000
  H4 H 0.60838 0.29431 0.63096 1.00000
  H5 H 0.39162 0.70569 0.36904 1.00000
  H6 H 0.29431 0.60838 0.63096 1.00000
  H7 H 0.23931 0.04494 0.76927 1.00000
  H8 H 0.04494 0.23931 0.76927 1.00000
  Cl1 Cl 0.69323 0.69323 0.91759 1.00000
  Cl2 Cl 0.30677 0.30677 0.08241 1.00000
  O1 O 0.87445 0.87445 0.30391 1.00000
  O2 O 0.82698 0.82698 0.86442 1.00000
  O3 O 0.80784 0.51429 0.82603 1.00000
  O4 O 0.72681 0.27319 0.50000 1.00000
  O5 O 0.63094 0.63094 0.16952 1.00000
  O6 O 0.51429 0.80784 0.82603 1.00000
  O7 O 0.48571 0.19216 0.17397 1.00000
  O8 O 0.36906 0.36906 0.83048 1.00000
  O9 O 0.27319 0.72681 0.50000 1.00000
  O10 O 0.19216 0.48571 0.17397 1.00000
  O11 O 0.17302 0.17302 0.13558 1.00000
  O12 O 0.12555 0.12555 0.69609 1.00000
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