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Cd(FeI3)2

Alexandria ALEX

Alex-ID: agm005687755 · Space group: C2/c (#15)

Basic Information

Formula
Cd(FeI3)2
Alex-ID
agm005687755
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
820.14
ų
Cell a
7.2713
Å
Cell b
11.8511
Å
Cell c
11.8511
Å
α angle
83.04
°
β angle
63.89
°
γ angle
63.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(FeI3)2
Cd
2.00 · 11.1%
Fe
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-58.8892
eV
Raw total energy
-58.8892
eV

Electronic Structure

Indirect band gap
0.2292
eV
Direct band gap
0.2294
eV
DOS at Fermi level
2.6263
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C6_2164_spg15

Decomposition

FeI2 CdI2

Computed at

2023-07-07 04:02:01.892924

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: agm005687755).

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 agm005687755
data_agm005687755
_cell_length_a     7.27131
_cell_length_b     11.85113
_cell_length_c     11.85114
_cell_angle_alpha  83.03786
_cell_angle_beta   63.89133
_cell_angle_gamma  63.89131
_cell_volume       820.13783
_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 0.25000 0.00011 0.99989 1.00000
  Cd2 Cd 0.75000 0.99989 0.00011 1.00000
  Fe1 Fe 0.31257 0.47657 0.63010 1.00000
  Fe2 Fe 0.18743 0.36990 0.52343 1.00000
  Fe3 Fe 0.68743 0.52343 0.36990 1.00000
  Fe4 Fe 0.81257 0.63010 0.47657 1.00000
  I1 I 0.36491 0.69019 0.56772 1.00000
  I2 I 0.13509 0.43228 0.30981 1.00000
  I3 I 0.63509 0.30981 0.43228 1.00000
  I4 I 0.86491 0.56772 0.69019 1.00000
  I5 I 0.84336 0.82925 0.40074 1.00000
  I6 I 0.65664 0.59926 0.17075 1.00000
  I7 I 0.15664 0.17075 0.59926 1.00000
  I8 I 0.34336 0.40074 0.82925 1.00000
  I9 I 0.16076 0.79342 0.98328 1.00000
  I10 I 0.33924 0.01672 0.20658 1.00000
  I11 I 0.83924 0.20658 0.01672 1.00000
  I12 I 0.66076 0.98328 0.79342 1.00000
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