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Ca(CdI3)2

Alexandria ALEX

Alex-ID: agm005677268 · Space group: C2/c (#15)

Basic Information

Formula
Ca(CdI3)2
Alex-ID
agm005677268
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
838.64
ų
Cell a
8.0129
Å
Cell b
11.2800
Å
Cell c
11.2800
Å
α angle
75.77
°
β angle
65.32
°
γ angle
65.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CdI3)2
Ca
2.00 · 11.1%
Cd
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.8848
eV/atom
Corrected total energy
-42.2255
eV
Raw total energy
-42.2255
eV

Electronic Structure

Indirect band gap
2.4353
eV
Direct band gap
2.4353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_728_spg15

Decomposition

CdI2 CaI2

Computed at

2023-07-06 14:48:46.209743

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: agm005677268).

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 agm005677268
data_agm005677268
_cell_length_a     8.01286
_cell_length_b     11.28003
_cell_length_c     11.28003
_cell_angle_alpha  75.77166
_cell_angle_beta   65.32064
_cell_angle_gamma  65.32063
_cell_volume       838.64379
_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
  Ca1 Ca 0.25000 0.24415 0.75585 1.00000
  Ca2 Ca 0.75000 0.75585 0.24415 1.00000
  Cd1 Cd 0.20607 0.61372 0.80132 1.00000
  Cd2 Cd 0.29393 0.19868 0.38628 1.00000
  Cd3 Cd 0.79393 0.38628 0.19868 1.00000
  Cd4 Cd 0.70607 0.80132 0.61372 1.00000
  I1 I 0.45391 0.72272 0.55332 1.00000
  I2 I 0.04609 0.44668 0.27728 1.00000
  I3 I 0.54609 0.27728 0.44668 1.00000
  I4 I 0.95391 0.55332 0.72272 1.00000
  I5 I 0.94976 0.85483 0.36312 1.00000
  I6 I 0.55024 0.63688 0.14517 1.00000
  I7 I 0.05024 0.14517 0.63688 1.00000
  I8 I 0.44976 0.36312 0.85483 1.00000
  I9 I 0.04593 0.80863 0.96652 1.00000
  I10 I 0.45407 0.03348 0.19137 1.00000
  I11 I 0.95407 0.19137 0.03348 1.00000
  I12 I 0.54593 0.96652 0.80863 1.00000
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