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Li2Cd12In5

Alexandria ALEX

Alex-ID: agm005674942 · Space group: Immm (#71)

Basic Information

Formula
Li2Cd12In5
Alex-ID
agm005674942
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.37
ų
Cell a
4.7223
Å
Cell b
11.2722
Å
Cell c
11.2722
Å
α angle
49.35
°
β angle
79.14
°
γ angle
79.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd12In5
Li
2.00 · 10.5%
Cd
12.00 · 63.2%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-28.8548
eV
Raw total energy
-28.8548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

Cd4In3 CdIn6 LiCd3

Computed at

2023-06-26 00:00:40.875866

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: agm005674942).

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 agm005674942
data_agm005674942
_cell_length_a     4.72232
_cell_length_b     11.27217
_cell_length_c     11.27217
_cell_angle_alpha  49.35384
_cell_angle_beta   79.13992
_cell_angle_gamma  79.13992
_cell_volume       445.37329
_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 0.00000 0.22243 0.77757 1.00000
  Li2 Li 1.00000 0.77757 0.22243 1.00000
  Cd1 Cd 0.09505 0.90076 0.90076 1.00000
  Cd2 Cd 0.17924 0.55182 0.06887 1.00000
  Cd3 Cd 0.17924 0.06887 0.55182 1.00000
  Cd4 Cd 0.57353 0.63554 0.20565 1.00000
  Cd5 Cd 0.57353 0.20565 0.63554 1.00000
  Cd6 Cd 0.07085 0.42611 0.42611 1.00000
  Cd7 Cd 0.92915 0.57389 0.57389 1.00000
  Cd8 Cd 0.42647 0.36446 0.79435 1.00000
  Cd9 Cd 0.42647 0.79435 0.36446 1.00000
  Cd10 Cd 0.82076 0.44818 0.93113 1.00000
  Cd11 Cd 0.82076 0.93113 0.44818 1.00000
  Cd12 Cd 0.90495 0.09924 0.09924 1.00000
  In1 In 0.30934 0.19575 0.19575 1.00000
  In2 In 0.69063 0.30411 0.30411 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.30937 0.69589 0.69589 1.00000
  In5 In 0.69066 0.80425 0.80425 1.00000
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