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CoH12Rh(ClO)6

Alexandria ALEX

Alex-ID: agm006330833 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CoH12Rh(ClO)6
Alex-ID
agm006330833
Elements
5
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
351.42
ų
Cell a
7.1244
Å
Cell b
7.1244
Å
Cell c
7.1244
Å
α angle
97.50
°
β angle
97.50
°
γ angle
97.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH12Rh(ClO)6
Co
1.00 · 3.8%
H
12.00 · 46.2%
Rh
1.00 · 3.8%
Cl
6.00 · 23.1%
O
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.2522
eV/atom
Corrected total energy
-123.1820
eV
Raw total energy
-117.0943
eV

Electronic Structure

Indirect band gap
0.1261
eV
Direct band gap
0.1294
eV
DOS at Fermi level
11.8905
Total magnetisation
4.1425
μB

Additional Information

Prototype ID

ABC6D6E12_0_spg148

Decomposition

CoCl4 CoH2Cl2O H2O RhCl3

Computed at

2025-03-01 04:04:07

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: agm006330833).

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 agm006330833
data_agm006330833
_cell_length_a     7.12443
_cell_length_b     7.12443
_cell_length_c     7.12443
_cell_angle_alpha  97.50169
_cell_angle_beta   97.50169
_cell_angle_gamma  97.50169
_cell_volume       351.42427
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.22967 0.31203 0.66428 1.00000
  H2 H 0.68797 0.33572 0.77033 1.00000
  H3 H 0.33572 0.77033 0.68797 1.00000
  H4 H 0.31203 0.66428 0.22967 1.00000
  H5 H 0.66428 0.22967 0.31203 1.00000
  H6 H 0.77033 0.68797 0.33572 1.00000
  H7 H 0.32261 0.44552 0.13715 1.00000
  H8 H 0.67739 0.55448 0.86285 1.00000
  H9 H 0.86285 0.67739 0.55448 1.00000
  H10 H 0.55448 0.86285 0.67739 1.00000
  H11 H 0.13715 0.32261 0.44552 1.00000
  H12 H 0.44552 0.13715 0.32261 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.07431 0.73372 0.80590 1.00000
  Cl2 Cl 0.19410 0.92569 0.26628 1.00000
  Cl3 Cl 0.80590 0.07431 0.73372 1.00000
  Cl4 Cl 0.73372 0.80590 0.07431 1.00000
  Cl5 Cl 0.92569 0.26628 0.19410 1.00000
  Cl6 Cl 0.26628 0.19410 0.92569 1.00000
  O1 O 0.55230 0.24113 0.38023 1.00000
  O2 O 0.44770 0.75887 0.61977 1.00000
  O3 O 0.75887 0.61977 0.44770 1.00000
  O4 O 0.61977 0.44770 0.75887 1.00000
  O5 O 0.38023 0.55230 0.24113 1.00000
  O6 O 0.24113 0.38023 0.55230 1.00000
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