Navigation

HEAS Data Platform · Materials Science Database

CuCl2

Alexandria ALEX

Alex-ID: agm073206764 · Space group: C2/m (#12)

Basic Information

Formula
CuCl2
Alex-ID
agm073206764
Elements
2
Sites
3
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.26
ų
Cell a
6.7270
Å
Cell b
6.7270
Å
Cell c
4.3592
Å
α angle
77.44
°
β angle
102.56
°
γ angle
151.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuCl2
Cu
1.00 · 33.3%
Cl
2.00 · 66.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-9.2612
eV
Raw total energy
-9.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6616
eV
DOS at Fermi level
0.8375
Total magnetisation
0.8875
μB

Additional Information

Prototype ID

AB2_0_spg139

Decomposition

CuCl2

Computed at

2025-01-02 07:01:20

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: agm073206764).

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 agm073206764
data_agm073206764
_cell_length_a     6.72699
_cell_length_b     6.72699
_cell_length_c     4.35920
_cell_angle_alpha  77.44040
_cell_angle_beta   102.55960
_cell_angle_gamma  151.66020
_cell_volume       91.25583
_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
  Cl1 Cl 0.39026 0.60974 0.58624 1.00000
  Cl2 Cl 0.60974 0.39026 0.41376 1.00000
Get direct link