Navigation

HEAS Data Platform · Materials Science Database

CuICl

Alexandria ALEX

Alex-ID: agm005605183 · Space group: Pnma (#62)

Basic Information

Formula
CuICl
Alex-ID
agm005605183
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
367.65
ų
Cell a
3.2486
Å
Cell b
7.3613
Å
Cell c
15.3740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuICl
Cu
4.00 · 33.3%
I
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-32.3753
eV
Raw total energy
-32.3753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.5532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8355_spg62

Decomposition

Cu3Cl4 Cu3I4 I

Computed at

2023-06-19 10:30:12.972575

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: agm005605183).

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 agm005605183
data_agm005605183
_cell_length_a     3.24856
_cell_length_b     7.36133
_cell_length_c     15.37405
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00343
_cell_angle_gamma  90.00000
_cell_volume       367.64999
_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 0.74999 0.93600 0.93790 1.00000
  Cu2 Cu 0.24999 0.56400 0.43790 1.00000
  Cu3 Cu 0.25001 0.06400 0.06210 1.00000
  Cu4 Cu 0.75001 0.43600 0.56210 1.00000
  I1 I 0.75005 0.27563 0.89670 1.00000
  I2 I 0.25005 0.22437 0.39670 1.00000
  I3 I 0.24995 0.72437 0.10330 1.00000
  I4 I 0.74995 0.77563 0.60330 1.00000
  Cl1 Cl 0.75003 0.21367 0.13389 1.00000
  Cl2 Cl 0.25003 0.28633 0.63389 1.00000
  Cl3 Cl 0.24997 0.78633 0.86611 1.00000
  Cl4 Cl 0.74997 0.71367 0.36611 1.00000
Get direct link