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Zn2CdI6

Alexandria ALEX

Alex-ID: agm005677241 · Space group: C2/m (#12)

Basic Information

Formula
Zn2CdI6
Alex-ID
agm005677241
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.67
ų
Cell a
4.1645
Å
Cell b
9.0147
Å
Cell c
9.8277
Å
α angle
108.23
°
β angle
102.13
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CdI6
Zn
2.00 · 22.2%
Cd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-17.1755
eV
Raw total energy
-17.1755
eV

Electronic Structure

Indirect band gap
1.9727
eV
Direct band gap
2.0093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

CdI2 ZnI2

Computed at

2023-07-10 16:52:37.283695

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: agm005677241).

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 agm005677241
data_agm005677241
_cell_length_a     4.16452
_cell_length_b     9.01466
_cell_length_c     9.82769
_cell_angle_alpha  108.22982
_cell_angle_beta   102.12532
_cell_angle_gamma  90.18477
_cell_volume       341.66750
_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
  Zn1 Zn 0.83174 0.66532 0.66072 1.00000
  Zn2 Zn 0.16826 0.33468 0.33928 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  I1 I 0.33541 0.89014 0.66846 1.00000
  I2 I 0.01200 0.24677 0.02165 1.00000
  I3 I 0.67505 0.56218 0.34868 1.00000
  I4 I 0.98800 0.75323 0.97835 1.00000
  I5 I 0.66459 0.10986 0.33154 1.00000
  I6 I 0.32495 0.43782 0.65132 1.00000
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