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LiCdIn

Alexandria ALEX

Alex-ID: agm013313487 · Space group: Amm2 (#38)

Basic Information

Formula
LiCdIn
Alex-ID
agm013313487
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
127.98
ų
Cell a
8.1707
Å
Cell b
8.1707
Å
Cell c
4.7879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCdIn
Li
2.00 · 33.3%
Cd
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.1761
eV/atom
Corrected total energy
-12.2706
eV
Raw total energy
-12.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
2.0809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_70_spg9

Decomposition

LiCd3 In LiIn

Computed at

2025-04-16 16:00:16

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: agm013313487).

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 agm013313487
data_agm013313487
_cell_length_a     8.17066
_cell_length_b     8.17066
_cell_length_c     4.78786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.39760
_cell_volume       127.97808
_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 0.00183 0.99817 0.00000 1.00000
  Li2 Li 0.78807 0.21193 0.50000 1.00000
  Cd1 Cd 0.68213 0.31787 0.00000 1.00000
  Cd2 Cd 0.34165 0.65835 0.00000 1.00000
  In1 In 0.11451 0.88549 0.50000 1.00000
  In2 In 0.44889 0.55111 0.50000 1.00000
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