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Ca2Cd3I7

Alexandria ALEX

Alex-ID: agm101136161 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Cd3I7
Alex-ID
agm101136161
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
571.44
ų
Cell a
7.8085
Å
Cell b
7.7425
Å
Cell c
12.0520
Å
α angle
63.69
°
β angle
70.88
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd3I7
Ca
2.00 · 16.7%
Cd
3.00 · 25.0%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.9132
eV/atom
Corrected total energy
-28.5842
eV
Raw total energy
-28.5842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1103_spg2

Decomposition

CdI2 Cd CaI2

Computed at

2025-05-15 16:59:08

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: agm101136161).

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 agm101136161
data_agm101136161
_cell_length_a     7.80853
_cell_length_b     7.74254
_cell_length_c     12.05201
_cell_angle_alpha  63.69446
_cell_angle_beta   70.87802
_cell_angle_gamma  62.28825
_cell_volume       571.44479
_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 0.66195 0.66437 0.00422 1.00000
  Ca2 Ca 0.33579 0.33572 0.99553 1.00000
  Cd1 Cd 0.99868 0.00031 0.99977 1.00000
  Cd2 Cd 0.13457 0.80347 0.56223 1.00000
  Cd3 Cd 0.87272 0.19472 0.44088 1.00000
  I1 I 0.50274 0.50050 0.49926 1.00000
  I2 I 0.96811 0.57099 0.16517 1.00000
  I3 I 0.28304 0.91086 0.15892 1.00000
  I4 I 0.62934 0.23047 0.16595 1.00000
  I5 I 0.03021 0.42942 0.83402 1.00000
  I6 I 0.36838 0.76993 0.83339 1.00000
  I7 I 0.71446 0.08924 0.84068 1.00000
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