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Cu2Cl

Alexandria ALEX

Alex-ID: agm005455050 · Space group: Cm (#8)

Basic Information

Formula
Cu2Cl
Alex-ID
agm005455050
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.46
ų
Cell a
3.9861
Å
Cell b
3.9861
Å
Cell c
9.4156
Å
α angle
66.26
°
β angle
66.26
°
γ angle
57.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Cl
Cu
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-21.0004
eV
Raw total energy
-21.0004
eV

Electronic Structure

Indirect band gap
0.6675
eV
Direct band gap
1.0484
eV
DOS at Fermi level
-0.1346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2526_spg12

Decomposition

Cu3Cl4 Cu

Computed at

2023-03-22 20:32:14.840311

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: agm005455050).

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 agm005455050
data_agm005455050
_cell_length_a     3.98606
_cell_length_b     3.98606
_cell_length_c     9.41560
_cell_angle_alpha  66.26051
_cell_angle_beta   66.26051
_cell_angle_gamma  57.84343
_cell_volume       112.46068
_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 0.55498 0.55498 0.79528 1.00000
  Cu2 Cu 0.76448 0.76448 0.48151 1.00000
  Cu3 Cu 0.02097 0.02097 0.60483 1.00000
  Cu4 Cu 0.30606 0.30606 0.67325 1.00000
  Cl1 Cl 0.04501 0.04501 0.95282 1.00000
  Cl2 Cl 0.14183 0.14183 0.32565 1.00000
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