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CuCl2

Alexandria ALEX

Alex-ID: agm003200852 · Space group: C2/m (#12)

Basic Information

Formula
CuCl2
Alex-ID
agm003200852
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.31
ų
Cell a
8.1697
Å
Cell b
8.1697
Å
Cell c
7.5818
Å
α angle
51.51
°
β angle
51.51
°
γ angle
23.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuCl2
Cl
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8749
eV/atom
Corrected total energy
-18.5847
eV
Raw total energy
-18.5847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6706
eV
DOS at Fermi level
1.7179
Total magnetisation
1.8214
μB

Additional Information

Prototype ID

AB2_1917_spg12

Decomposition

CuCl2

Computed at

2021-12-03 03:48:31.728387

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: agm003200852).

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 agm003200852
data_agm003200852
_cell_length_a     8.16974
_cell_length_b     8.16974
_cell_length_c     7.58176
_cell_angle_alpha  51.51478
_cell_angle_beta   51.51478
_cell_angle_gamma  23.42400
_cell_volume       155.31449
_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
  Cl1 Cl 0.11188 0.11188 0.80327 1.00000
  Cl2 Cl 0.33321 0.33321 0.30638 1.00000
  Cl3 Cl 0.61123 0.61123 0.30474 1.00000
  Cl4 Cl 0.83256 0.83256 0.80785 1.00000
  Cu1 Cu 0.72253 0.72253 0.55479 1.00000
  Cu2 Cu 0.22192 0.22192 0.05632 1.00000
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