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CuH12(ClO3)2

Alexandria ALEX

Alex-ID: agm006702007 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CuH12(ClO3)2
Alex-ID
agm006702007
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.11
ų
Cell a
6.3499
Å
Cell b
6.3499
Å
Cell c
6.7776
Å
α angle
62.19
°
β angle
62.19
°
γ angle
64.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH12(ClO3)2
Cu
1.00 · 4.8%
H
12.00 · 57.1%
Cl
2.00 · 9.5%
O
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-1.2696
eV/atom
Corrected total energy
-101.9549
eV
Raw total energy
-97.7411
eV

Electronic Structure

Indirect band gap
0.5199
eV
Direct band gap
0.5199
eV
DOS at Fermi level
-0.2362
Total magnetisation
1.0074
μB

Additional Information

Prototype ID

AB2C6D12_4_spg12

Decomposition

CuCl2 H2O

Computed at

2024-05-03 22:44:21.427663

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: agm006702007).

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 agm006702007
data_agm006702007
_cell_length_a     6.34985
_cell_length_b     6.34985
_cell_length_c     6.77760
_cell_angle_alpha  62.19386
_cell_angle_beta   62.19386
_cell_angle_gamma  64.80413
_cell_volume       206.10842
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.73527 0.73527 0.33087 1.00000
  H2 H 0.26473 0.26473 0.66913 1.00000
  H3 H 0.81848 0.81848 0.04754 1.00000
  H4 H 0.18152 0.18152 0.95246 1.00000
  H5 H 0.22874 0.67438 0.28639 1.00000
  H6 H 0.32562 0.77126 0.71361 1.00000
  H7 H 0.77126 0.32562 0.71361 1.00000
  H8 H 0.67438 0.22874 0.28639 1.00000
  H9 H 0.80878 0.42172 0.22981 1.00000
  H10 H 0.42172 0.80878 0.22981 1.00000
  H11 H 0.57828 0.19122 0.77019 1.00000
  H12 H 0.19122 0.57828 0.77019 1.00000
  Cl1 Cl 0.70327 0.70327 0.66005 1.00000
  Cl2 Cl 0.29673 0.29673 0.33995 1.00000
  O1 O 0.71986 0.71986 0.19807 1.00000
  O2 O 0.28014 0.28014 0.80193 1.00000
  O3 O 0.83902 0.24321 0.25400 1.00000
  O4 O 0.75679 0.16098 0.74600 1.00000
  O5 O 0.24321 0.83902 0.25400 1.00000
  O6 O 0.16098 0.75679 0.74600 1.00000
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