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CdI2

Alexandria ALEX

Alex-ID: agm070907797 · Space group: Pna2_1 (#33)

Basic Information

Formula
CdI2
Alex-ID
agm070907797
Elements
2
Sites
12
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
554.17
ų
Cell a
7.5257
Å
Cell b
7.8160
Å
Cell c
9.4213
Å
α angle
90.00
°
β angle
90.02
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdI2
Cd
4.00 · 33.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5884
eV/atom
Corrected total energy
-23.1559
eV
Raw total energy
-23.1559
eV

Electronic Structure

Indirect band gap
2.4107
eV
Direct band gap
2.4107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_313_spg62

Decomposition

CdI2

Computed at

2024-12-05 01:02:30

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: agm070907797).

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 agm070907797
data_agm070907797
_cell_length_a     7.52569
_cell_length_b     7.81602
_cell_length_c     9.42135
_cell_angle_alpha  89.99634
_cell_angle_beta   90.02480
_cell_angle_gamma  89.91402
_cell_volume       554.17177
_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 0.74981 0.92431 0.87495 1.00000
  Cd2 Cd 0.24949 0.07550 0.62529 1.00000
  Cd3 Cd 0.75019 0.42415 0.12482 1.00000
  Cd4 Cd 0.24915 0.57567 0.37465 1.00000
  I1 I 0.87908 0.08186 0.12556 1.00000
  I2 I 0.37829 0.91766 0.37472 1.00000
  I3 I 0.87946 0.58216 0.87453 1.00000
  I4 I 0.37852 0.41752 0.62513 1.00000
  I5 I 0.87128 0.07843 0.62068 1.00000
  I6 I 0.37167 0.92220 0.87998 1.00000
  I7 I 0.87109 0.57804 0.37953 1.00000
  I8 I 0.37195 0.42252 0.12017 1.00000
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