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Li(Cd3I)4

Alexandria ALEX

Alex-ID: agm099516618 · Space group: P1 (#1)

Basic Information

Formula
Li(Cd3I)4
Alex-ID
agm099516618
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
507.17
ų
Cell a
5.1207
Å
Cell b
10.9574
Å
Cell c
9.4282
Å
α angle
94.71
°
β angle
105.84
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Cd3I)4
Li
1.00 · 5.9%
Cd
12.00 · 70.6%
I
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-21.6410
eV
Raw total energy
-21.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1276_spg1

Decomposition

CdI2 Cd LiI

Computed at

2025-04-22 07:48:11

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: agm099516618).

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 agm099516618
data_agm099516618
_cell_length_a     5.12071
_cell_length_b     10.95743
_cell_length_c     9.42822
_cell_angle_alpha  94.71102
_cell_angle_beta   105.83583
_cell_angle_gamma  89.49671
_cell_volume       507.16810
_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 0.64207 0.51625 0.33607 1.00000
  Cd1 Cd 0.61319 0.95961 0.16876 1.00000
  Cd2 Cd 0.78944 0.93281 0.75833 1.00000
  Cd3 Cd 0.65938 0.23477 0.28765 1.00000
  Cd4 Cd 0.39447 0.49942 0.74257 1.00000
  Cd5 Cd 0.50545 0.74885 0.92758 1.00000
  Cd6 Cd 0.24974 0.73686 0.60779 1.00000
  Cd7 Cd 0.47322 0.36611 0.01850 1.00000
  Cd8 Cd 0.24654 0.32051 0.46183 1.00000
  Cd9 Cd 0.06529 0.85285 0.04679 1.00000
  Cd10 Cd 0.97333 0.58451 0.89180 1.00000
  Cd11 Cd 0.14562 0.08685 0.25164 1.00000
  Cd12 Cd 0.83409 0.37608 0.62865 1.00000
  I1 I 0.91005 0.20743 0.88501 1.00000
  I2 I 0.23630 0.02930 0.58625 1.00000
  I3 I 0.09000 0.53069 0.23255 1.00000
  I4 I 0.67181 0.76711 0.41823 1.00000
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