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Cd(InCl2)2

Alexandria ALEX

Alex-ID: agm012245803 · Space group: Cmmm (#65)

Basic Information

Formula
Cd(InCl2)2
Alex-ID
agm012245803
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.26
ų
Cell a
7.9116
Å
Cell b
7.9116
Å
Cell c
4.0633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(InCl2)2
Cd
1.00 · 14.3%
In
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.2535
eV/atom
Corrected total energy
-20.2524
eV
Raw total energy
-20.2524
eV

Electronic Structure

Indirect band gap
1.6805
eV
Direct band gap
1.7935
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_26_spg65

Decomposition

CdInCl3 InCl

Computed at

2025-04-17 23:21:19

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: agm012245803).

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 agm012245803
data_agm012245803
_cell_length_a     7.91162
_cell_length_b     7.91162
_cell_length_c     4.06332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47835
_cell_volume       246.26133
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71205 0.28795 0.00000 1.00000
  Cl2 Cl 0.31305 0.31305 0.50000 1.00000
  Cl3 Cl 0.68695 0.68695 0.50000 1.00000
  Cl4 Cl 0.28795 0.71205 0.00000 1.00000
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