Navigation

HEAS Data Platform · Materials Science Database

Cu2ICl2

Alexandria ALEX

Alex-ID: agm002014359 · Space group: Cm (#8)

Basic Information

Formula
Cu2ICl2
Alex-ID
agm002014359
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.19
ų
Cell a
7.0682
Å
Cell b
3.9089
Å
Cell c
5.8879
Å
α angle
89.96
°
β angle
60.49
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2ICl2
I
1.00 · 20.0%
Cu
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.5984
eV/atom
Corrected total energy
-15.3699
eV
Raw total energy
-15.3699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2308_spg12

Decomposition

Cu3Cl4 Cu3I4 I

Computed at

2021-09-16 15:10:54

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: agm002014359).

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 agm002014359
data_agm002014359
_cell_length_a     7.06818
_cell_length_b     3.90891
_cell_length_c     5.88794
_cell_angle_alpha  89.96430
_cell_angle_beta   60.48568
_cell_angle_gamma  73.89051
_cell_volume       134.19466
_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
  I1 I 0.03948 0.99963 0.49977 1.00000
  Cu1 Cu 0.39333 0.82229 0.56041 1.00000
  Cu2 Cu 0.03531 0.50236 0.21898 1.00000
  Cl1 Cl 0.36076 0.33844 0.79651 1.00000
  Cl2 Cl 0.72718 0.65513 0.17341 1.00000
Get direct link