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Li4CdIn6

Alexandria ALEX

Alex-ID: agm006100748 · Space group: I-42m (#121)

Basic Information

Formula
Li4CdIn6
Alex-ID
agm006100748
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
260.71
ų
Cell a
5.9295
Å
Cell b
8.5185
Å
Cell c
5.9295
Å
α angle
69.63
°
β angle
90.00
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CdIn6
Li
4.00 · 36.4%
Cd
1.00 · 9.1%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-25.8969
eV
Raw total energy
-25.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

LiCd3 In LiIn

Computed at

2023-10-17 11:36:34

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: agm006100748).

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 agm006100748
data_agm006100748
_cell_length_a     5.92951
_cell_length_b     8.51849
_cell_length_c     5.92951
_cell_angle_alpha  69.63268
_cell_angle_beta   90.00000
_cell_angle_gamma  110.36732
_cell_volume       260.71135
_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 0.64194 0.68590 0.35806 1.00000
  Li2 Li 0.95604 0.31410 0.64194 1.00000
  Li3 Li 0.04396 0.68590 0.95604 1.00000
  Li4 Li 0.35806 0.31410 0.04396 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.45722 0.30151 0.54278 1.00000
  In2 In 0.84429 0.30151 0.15571 1.00000
  In3 In 0.54278 0.69849 0.84429 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
  In5 In 0.15571 0.69849 0.45722 1.00000
  In6 In 0.50000 0.00000 0.00000 1.00000
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