Navigation

HEAS Data Platform · Materials Science Database

CdI2

Alexandria ALEX

Alex-ID: agm071136088 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
CdI2
Alex-ID
agm071136088
Elements
2
Sites
12
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
557.74
ų
Cell a
7.5396
Å
Cell b
7.6212
Å
Cell c
9.7065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5779
eV/atom
Corrected total energy
-23.0302
eV
Raw total energy
-23.0302
eV

Electronic Structure

Indirect band gap
2.3403
eV
Direct band gap
2.3403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

CdI2

Computed at

2024-12-08 05:20:10

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: agm071136088).

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 agm071136088
data_agm071136088
_cell_length_a     7.53961
_cell_length_b     7.62117
_cell_length_c     9.70651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.74170
_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 0.90608 0.66722 0.37382 1.00000
  Cd2 Cd 0.40608 0.83278 0.62618 1.00000
  Cd3 Cd 0.59392 0.33278 0.87382 1.00000
  Cd4 Cd 0.09392 0.16722 0.12618 1.00000
  I1 I 0.47388 0.19331 0.12585 1.00000
  I2 I 0.97388 0.30669 0.87415 1.00000
  I3 I 0.02612 0.80669 0.62585 1.00000
  I4 I 0.52612 0.69331 0.37415 1.00000
  I5 I 0.97247 0.29695 0.38069 1.00000
  I6 I 0.47247 0.20305 0.61931 1.00000
  I7 I 0.02753 0.79695 0.11931 1.00000
  I8 I 0.52753 0.70305 0.88069 1.00000
Get direct link