CoH12(ClO3)2

Alexandria ALEX

Alex-ID: agm006702174 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

CoH12(ClO3)2

Alex-ID

agm006702174

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

218.97

Å³

Cell a

5.8887

Cell b

5.8887

Cell c

6.7238

α angle

82.27

β angle

82.27

γ angle

72.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoH12(ClO3)2

1.00 · 4.8%

12.00 · 57.1%

2.00 · 9.5%

6.00 · 28.6%

Energy & Stability

Energy above hull

0.0341

eV/atom

Formation energy

-1.3208

eV/atom

Corrected total energy

-105.9951

Raw total energy

-99.9073

Electronic Structure

Indirect band gap

3.2688

Direct band gap

3.3121

DOS at Fermi level

0.0000

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C6D12_57_spg166

Decomposition

CoH2Cl2O H2O

Computed at

2024-04-07 01:50:41

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: agm006702174).

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 agm006702174
data_agm006702174
_cell_length_a     5.88874
_cell_length_b     5.88874
_cell_length_c     6.72378
_cell_angle_alpha  82.27205
_cell_angle_beta   82.27205
_cell_angle_gamma  72.25236
_cell_volume       218.96667
_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 0.00000 1.00000
  H1 H 0.76873 0.76873 0.30440 1.00000
  H2 H 0.23127 0.23127 0.69560 1.00000
  H3 H 0.70956 0.70956 0.09714 1.00000
  H4 H 0.29044 0.29044 0.90286 1.00000
  H5 H 0.26787 0.67894 0.27241 1.00000
  H6 H 0.32106 0.73213 0.72759 1.00000
  H7 H 0.73213 0.32106 0.72759 1.00000
  H8 H 0.67894 0.26787 0.27241 1.00000
  H9 H 0.30170 0.93788 0.28685 1.00000
  H10 H 0.06212 0.69830 0.71315 1.00000
  H11 H 0.69830 0.06212 0.71315 1.00000
  H12 H 0.93788 0.30170 0.28685 1.00000
  Cl1 Cl 0.70000 0.70000 0.61696 1.00000
  Cl2 Cl 0.30000 0.30000 0.38304 1.00000
  O1 O 0.79694 0.79694 0.15506 1.00000
  O2 O 0.20306 0.20306 0.84494 1.00000
  O3 O 0.27372 0.83329 0.19581 1.00000
  O4 O 0.16671 0.72628 0.80419 1.00000
  O5 O 0.72628 0.16671 0.80419 1.00000
  O6 O 0.83329 0.27372 0.19581 1.00000

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