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CuI2Cl3

Alexandria ALEX

Alex-ID: agm005696019 · Space group: P-1 (#2)

Basic Information

Formula
CuI2Cl3
Alex-ID
agm005696019
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
471.99
ų
Cell a
10.5260
Å
Cell b
5.6526
Å
Cell c
9.3844
Å
α angle
95.19
°
β angle
121.92
°
γ angle
87.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuI2Cl3
Cu
2.00 · 16.7%
I
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-28.1197
eV
Raw total energy
-28.1197
eV

Electronic Structure

Indirect band gap
0.2447
eV
Direct band gap
0.2491
eV
DOS at Fermi level
1.3804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2284_spg2

Decomposition

ICl I CuCl2

Computed at

2023-08-17 13:56:52.225859

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: agm005696019).

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 agm005696019
data_agm005696019
_cell_length_a     10.52601
_cell_length_b     5.65261
_cell_length_c     9.38441
_cell_angle_alpha  95.18638
_cell_angle_beta   121.91992
_cell_angle_gamma  87.12261
_cell_volume       471.99354
_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 0.12263 0.20836 0.04052 1.00000
  Cu2 Cu 0.87737 0.79164 0.95948 1.00000
  I1 I 0.39507 0.26567 0.71447 1.00000
  I2 I 0.31742 0.79251 0.60481 1.00000
  I3 I 0.68258 0.20749 0.39519 1.00000
  I4 I 0.60493 0.73433 0.28553 1.00000
  Cl1 Cl 0.74944 0.71556 0.07042 1.00000
  Cl2 Cl 0.25056 0.28444 0.92958 1.00000
  Cl3 Cl 0.01072 0.90299 0.85072 1.00000
  Cl4 Cl 0.22590 0.49658 0.23116 1.00000
  Cl5 Cl 0.77410 0.50342 0.76884 1.00000
  Cl6 Cl 0.98928 0.09701 0.14928 1.00000
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