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Cd4Cl3O2

Alexandria ALEX

Alex-ID: agm005646683 · Space group: C2/m (#12)

Basic Information

Formula
Cd4Cl3O2
Alex-ID
agm005646683
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.36
ų
Cell a
4.0744
Å
Cell b
6.9976
Å
Cell c
9.7543
Å
α angle
122.06
°
β angle
90.00
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Cl3O2
Cd
4.00 · 44.4%
Cl
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-1.2034
eV/atom
Corrected total energy
-28.2032
eV
Raw total energy
-26.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_532_spg12

Decomposition

Cd3(ClO)2 CdCl2 Cd

Computed at

2023-06-27 20:07:36.938689

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: agm005646683).

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 agm005646683
data_agm005646683
_cell_length_a     4.07438
_cell_length_b     6.99763
_cell_length_c     9.75430
_cell_angle_alpha  122.05549
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92536
_cell_volume       221.36194
_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 0.69432 0.38863 0.12167 1.00000
  Cd2 Cd 0.30568 0.61137 0.87833 1.00000
  Cd3 Cd 0.85525 0.71049 0.62531 1.00000
  Cd4 Cd 0.14475 0.28951 0.37469 1.00000
  Cl1 Cl 0.64611 0.29223 0.82352 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.35389 0.70777 0.17648 1.00000
  O1 O 0.70078 0.40156 0.34694 1.00000
  O2 O 0.29922 0.59844 0.65306 1.00000
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