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CdInCl2

Alexandria ALEX

Alex-ID: agm005802777 · Space group: C2/c (#15)

Basic Information

Formula
CdInCl2
Alex-ID
agm005802777
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.36
ų
Cell a
6.1724
Å
Cell b
7.6967
Å
Cell c
5.9616
Å
α angle
98.85
°
β angle
121.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInCl2
Cd
2.00 · 25.0%
In
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2763
eV/atom
Formation energy
-0.8375
eV/atom
Corrected total energy
-19.1017
eV
Raw total energy
-19.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.5685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9090_spg15

Decomposition

CdInCl3 Cd4In3 CdIn6

Computed at

2023-07-11 22:24:47.108334

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: agm005802777).

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 agm005802777
data_agm005802777
_cell_length_a     6.17238
_cell_length_b     7.69668
_cell_length_c     5.96161
_cell_angle_alpha  98.85496
_cell_angle_beta   121.17638
_cell_angle_gamma  89.99967
_cell_volume       238.36002
_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 0.04244 0.91872 0.07087 1.00000
  Cd2 Cd 0.04245 0.41873 0.07088 1.00000
  In1 In 0.54246 0.91873 0.57087 1.00000
  In2 In 0.04247 0.41873 0.57088 1.00000
  Cl1 Cl 0.30698 0.74612 0.75828 1.00000
  Cl2 Cl 0.77793 0.09135 0.38347 1.00000
  Cl3 Cl 0.61960 0.59134 0.38346 1.00000
  Cl4 Cl 0.46534 0.24612 0.75828 1.00000
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