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Li2CdIn6

Alexandria ALEX

Alex-ID: agm005673258 · Space group: C2/m (#12)

Basic Information

Formula
Li2CdIn6
Alex-ID
agm005673258
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.76
ų
Cell a
4.5806
Å
Cell b
7.3884
Å
Cell c
7.2121
Å
α angle
111.32
°
β angle
108.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdIn6
Li
2.00 · 22.2%
Cd
1.00 · 11.1%
In
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-22.1360
eV
Raw total energy
-22.1360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
3.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

LiCd3 In LiIn

Computed at

2023-07-08 11:49:00.308935

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: agm005673258).

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 agm005673258
data_agm005673258
_cell_length_a     4.58060
_cell_length_b     7.38845
_cell_length_c     7.21212
_cell_angle_alpha  111.31853
_cell_angle_beta   108.51562
_cell_angle_gamma  89.99998
_cell_volume       213.76234
_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 0.94232 0.17026 0.88464 1.00000
  Li2 Li 0.05768 0.82974 0.11536 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.39156 0.82855 0.78312 1.00000
  In2 In 0.60844 0.17145 0.21688 1.00000
  In3 In 0.72135 0.84102 0.44270 1.00000
  In4 In 0.15615 0.49561 0.31229 1.00000
  In5 In 0.27865 0.15898 0.55730 1.00000
  In6 In 0.84385 0.50439 0.68771 1.00000
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