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Li2Cd3I7

Alexandria ALEX

Alex-ID: agm101330950 · Space group: P1 (#1)

Basic Information

Formula
Li2Cd3I7
Alex-ID
agm101330950
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
557.77
ų
Cell a
8.5097
Å
Cell b
6.9798
Å
Cell c
12.1528
Å
α angle
69.32
°
β angle
63.56
°
γ angle
61.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3I7
Li
2.00 · 16.7%
Cd
3.00 · 25.0%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.6746
eV/atom
Corrected total energy
-25.5447
eV
Raw total energy
-25.5447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1078_spg1

Decomposition

CdI2 Cd LiI

Computed at

2025-05-16 21:30:55

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: agm101330950).

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 agm101330950
data_agm101330950
_cell_length_a     8.50971
_cell_length_b     6.97980
_cell_length_c     12.15278
_cell_angle_alpha  69.31643
_cell_angle_beta   63.56244
_cell_angle_gamma  61.26590
_cell_volume       557.77498
_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
  Li1 Li 0.29690 0.22496 0.09104 1.00000
  Li2 Li 0.87083 0.68204 0.84813 1.00000
  Cd1 Cd 0.86279 0.01414 0.09144 1.00000
  Cd2 Cd 0.79265 0.97233 0.47533 1.00000
  Cd3 Cd 0.80454 0.21125 0.69020 1.00000
  I1 I 0.71710 0.56081 0.49894 1.00000
  I2 I 0.52138 0.04400 0.86805 1.00000
  I3 I 0.09534 0.80569 0.60570 1.00000
  I4 I 0.97935 0.24546 0.83523 1.00000
  I5 I 0.11157 0.92274 0.21703 1.00000
  I6 I 0.48486 0.23144 0.22264 1.00000
  I7 I 0.96268 0.58514 0.05627 1.00000
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