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Cd2ICl3

Alexandria ALEX

Alex-ID: agm005688377 · Space group: C2/m (#12)

Basic Information

Formula
Cd2ICl3
Alex-ID
agm005688377
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.13
ų
Cell a
4.0488
Å
Cell b
7.7986
Å
Cell c
13.0772
Å
α angle
97.85
°
β angle
81.09
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2ICl3
Cd
4.00 · 33.3%
I
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.2481
eV/atom
Corrected total energy
-29.2948
eV
Raw total energy
-29.2948
eV

Electronic Structure

Indirect band gap
2.4452
eV
Direct band gap
2.4639
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

CdI2 CdCl2

Computed at

2023-08-17 07:46:38.002688

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: agm005688377).

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 agm005688377
data_agm005688377
_cell_length_a     4.04881
_cell_length_b     7.79855
_cell_length_c     13.07721
_cell_angle_alpha  97.85226
_cell_angle_beta   81.09456
_cell_angle_gamma  74.95440
_cell_volume       387.12626
_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
  Cd1 Cd 0.86721 0.39442 0.87116 1.00000
  Cd2 Cd 0.13279 0.60558 0.12884 1.00000
  Cd3 Cd 0.61983 0.14131 0.61903 1.00000
  Cd4 Cd 0.38017 0.85869 0.38097 1.00000
  I1 I 0.37534 0.51868 0.73064 1.00000
  I2 I 0.62466 0.48132 0.26936 1.00000
  Cl1 Cl 0.09302 0.06874 0.74523 1.00000
  Cl2 Cl 0.90698 0.93126 0.25477 1.00000
  Cl3 Cl 0.64092 0.70429 0.01387 1.00000
  Cl4 Cl 0.35908 0.29571 0.98613 1.00000
  Cl5 Cl 0.84110 0.80471 0.51308 1.00000
  Cl6 Cl 0.15890 0.19529 0.48692 1.00000
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