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Cd4I3O2

Alexandria ALEX

Alex-ID: agm003341908 · Space group: C2/m (#12)

Basic Information

Formula
Cd4I3O2
Alex-ID
agm003341908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.95
ų
Cell a
3.7822
Å
Cell b
9.7805
Å
Cell c
7.3941
Å
α angle
81.03
°
β angle
90.00
°
γ angle
101.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4I3O2
Cd
4.00 · 44.4%
I
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.6957
eV/atom
Corrected total energy
-24.5221
eV
Raw total energy
-23.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_580_spg12

Decomposition

CdI2 Cd CdO

Computed at

2022-01-30 01:11:56.093303

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: agm003341908).

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 agm003341908
data_agm003341908
_cell_length_a     3.78224
_cell_length_b     9.78053
_cell_length_c     7.39409
_cell_angle_alpha  81.03246
_cell_angle_beta   90.00000
_cell_angle_gamma  101.14867
_cell_volume       264.95392
_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 0.70954 0.41909 0.16585 1.00000
  Cd2 Cd 0.13972 0.27945 0.78737 1.00000
  Cd3 Cd 0.86028 0.72055 0.21263 1.00000
  Cd4 Cd 0.29046 0.58091 0.83415 1.00000
  I1 I 0.39390 0.78780 0.52004 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.60610 0.21220 0.47996 1.00000
  O1 O 0.29341 0.58682 0.13490 1.00000
  O2 O 0.70659 0.41318 0.86510 1.00000
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