Navigation

HEAS Data Platform · Materials Science Database

CuH4(ClO)2

Alexandria ALEX

Alex-ID: agm003221998 · Space group: Pmna (#53)

Basic Information

Formula
CuH4(ClO)2
Alex-ID
agm003221998
Elements
4
Sites
18
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
239.84
ų
Cell a
3.9751
Å
Cell b
7.5314
Å
Cell c
8.0113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH4(ClO)2
Cu
2.00 · 11.1%
H
8.00 · 44.4%
Cl
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.1714
eV/atom
Corrected total energy
-80.1707
eV
Raw total energy
-77.3615
eV

Electronic Structure

Indirect band gap
0.5867
eV
Direct band gap
0.7116
eV
DOS at Fermi level
-0.2405
Total magnetisation
1.9991
μB

Additional Information

Prototype ID

AB2C2D4_12_spg53

Decomposition

CuCl2 H2O

Computed at

2021-12-07 07:23:37.329021

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: agm003221998).

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 agm003221998
data_agm003221998
_cell_length_a     3.97511
_cell_length_b     7.53138
_cell_length_c     8.01132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.84322
_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 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12043 0.08698 0.68673 1.00000
  H2 H 0.12043 0.41302 0.81327 1.00000
  H3 H 0.87957 0.91302 0.31327 1.00000
  H4 H 0.87957 0.58698 0.18673 1.00000
  H5 H 0.12043 0.41302 0.18673 1.00000
  H6 H 0.87957 0.91302 0.68673 1.00000
  H7 H 0.87957 0.58698 0.81327 1.00000
  H8 H 0.12043 0.08698 0.31327 1.00000
  Cl1 Cl 0.66196 0.74577 0.50000 1.00000
  Cl2 Cl 0.33804 0.24577 0.00000 1.00000
  Cl3 Cl 0.33804 0.25423 0.50000 1.00000
  Cl4 Cl 0.66196 0.75423 0.00000 1.00000
  O1 O 0.00000 0.00000 0.75769 1.00000
  O2 O 0.00000 0.50000 0.25769 1.00000
  O3 O 0.00000 0.50000 0.74231 1.00000
  O4 O 0.00000 0.00000 0.24231 1.00000
Get direct link