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Cu2I3Cl

Alexandria ALEX

Alex-ID: agm005859623 · Space group: C2/m (#12)

Basic Information

Formula
Cu2I3Cl
Alex-ID
agm005859623
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.93
ų
Cell a
4.2906
Å
Cell b
7.5995
Å
Cell c
13.3543
Å
α angle
106.81
°
β angle
99.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2I3Cl
Cu
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-30.9245
eV
Raw total energy
-30.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
12.4073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_979_spg12

Decomposition

Cu3Cl4 Cu3I4 I

Computed at

2023-08-17 11:43:37.282575

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: agm005859623).

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 agm005859623
data_agm005859623
_cell_length_a     4.29057
_cell_length_b     7.59953
_cell_length_c     13.35428
_cell_angle_alpha  106.80505
_cell_angle_beta   99.24433
_cell_angle_gamma  90.00000
_cell_volume       410.92672
_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 0.70017 0.29918 0.40035 1.00000
  Cu2 Cu 0.29983 0.70082 0.59965 1.00000
  Cu3 Cu 0.04840 0.12713 0.09681 1.00000
  Cu4 Cu 0.95160 0.87287 0.90319 1.00000
  I1 I 0.72764 0.65821 0.45527 1.00000
  I2 I 0.96230 0.22060 0.92459 1.00000
  I3 I 0.59825 0.29094 0.19650 1.00000
  I4 I 0.27236 0.34179 0.54473 1.00000
  I5 I 0.40175 0.70906 0.80350 1.00000
  I6 I 0.03770 0.77940 0.07541 1.00000
  Cl1 Cl 0.68124 0.99969 0.36248 1.00000
  Cl2 Cl 0.31876 0.00031 0.63752 1.00000
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