CoH8(ClO6)2

Alexandria ALEX

Alex-ID: agm006709255 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

CoH8(ClO6)2

Alex-ID

agm006709255

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

258.02

Å³

Cell a

7.0112

Cell b

7.0112

Cell c

6.2119

α angle

69.78

β angle

110.22

γ angle

111.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoH8(ClO6)2

1.00 · 4.3%

8.00 · 34.8%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0027

eV/atom

Formation energy

-1.0566

eV/atom

Corrected total energy

-119.3494

Raw total energy

-109.0479

Electronic Structure

Indirect band gap

3.0913

Direct band gap

3.0951

DOS at Fermi level

0.0000

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C8D12_1_spg2

Decomposition

H7ClO7 CoHO2 CoO8 ClO2

Computed at

2024-12-08 12:19:42

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: agm006709255).

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 agm006709255
data_agm006709255
_cell_length_a     7.01121
_cell_length_b     7.01121
_cell_length_c     6.21192
_cell_angle_alpha  69.78197
_cell_angle_beta   110.21803
_cell_angle_gamma  111.54894
_cell_volume       258.01720
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.76756 0.03139 0.76232 1.00000
  H2 H 0.96861 0.23244 0.76232 1.00000
  H3 H 0.37550 0.27897 0.63725 1.00000
  H4 H 0.27897 0.37550 0.36275 1.00000
  H5 H 0.72103 0.62450 0.63725 1.00000
  H6 H 0.62450 0.72103 0.36275 1.00000
  H7 H 0.03139 0.76756 0.23768 1.00000
  H8 H 0.23244 0.96861 0.23768 1.00000
  Cl1 Cl 0.69787 0.30213 0.09690 1.00000
  Cl2 Cl 0.30213 0.69787 0.90310 1.00000
  O1 O 0.88952 0.11048 0.69493 1.00000
  O2 O 0.83537 0.16463 0.15163 1.00000
  O3 O 0.51439 0.18348 0.19085 1.00000
  O4 O 0.25462 0.25462 0.50000 1.00000
  O5 O 0.63040 0.36960 0.83515 1.00000
  O6 O 0.81652 0.48561 0.19085 1.00000
  O7 O 0.18348 0.51439 0.80915 1.00000
  O8 O 0.36960 0.63040 0.16485 1.00000
  O9 O 0.74538 0.74538 0.50000 1.00000
  O10 O 0.48561 0.81652 0.80915 1.00000
  O11 O 0.16463 0.83537 0.84837 1.00000
  O12 O 0.11048 0.88952 0.30507 1.00000

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