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Cu2ICl4

Alexandria ALEX

Alex-ID: agm096413245 · Space group: P1 (#1)

Basic Information

Formula
Cu2ICl4
Alex-ID
agm096413245
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.29
ų
Cell a
3.9789
Å
Cell b
6.1998
Å
Cell c
8.7234
Å
α angle
77.82
°
β angle
73.56
°
γ angle
82.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2ICl4
Cu
2.00 · 28.6%
I
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.6172
eV/atom
Corrected total energy
-19.2059
eV
Raw total energy
-19.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_981_spg12

Decomposition

I CuCl2

Computed at

2025-04-10 16:47:36

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: agm096413245).

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 agm096413245
data_agm096413245
_cell_length_a     3.97890
_cell_length_b     6.19980
_cell_length_c     8.72339
_cell_angle_alpha  77.81995
_cell_angle_beta   73.55998
_cell_angle_gamma  82.93859
_cell_volume       201.28888
_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 0.00337 0.20418 0.87527 1.00000
  Cu2 Cu 0.02601 0.46036 0.51084 1.00000
  I1 I 0.42254 0.04180 0.05124 1.00000
  Cl1 Cl 0.17125 0.34355 0.27754 1.00000
  Cl2 Cl 0.32974 0.16681 0.62060 1.00000
  Cl3 Cl 0.73077 0.73371 0.40019 1.00000
  Cl4 Cl 0.81632 0.54959 0.76433 1.00000
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