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LiCd

Alexandria ALEX

Alex-ID: agm009197441 · Space group: C2/m (#12)

Basic Information

Formula
LiCd
Alex-ID
agm009197441
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.04
ų
Cell a
7.7388
Å
Cell b
7.7388
Å
Cell c
9.0725
Å
α angle
64.86
°
β angle
64.86
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd
Li
7.00 · 50.0%
Cd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-22.7944
eV
Raw total energy
-22.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11316_spg12

Decomposition

LiCd

Computed at

2024-05-04 11:50:51.598661

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: agm009197441).

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 agm009197441
data_agm009197441
_cell_length_a     7.73879
_cell_length_b     7.73879
_cell_length_c     9.07251
_cell_angle_alpha  64.86085
_cell_angle_beta   64.86085
_cell_angle_gamma  33.25061
_cell_volume       267.03593
_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 0.86585 0.86585 0.71459 1.00000
  Li2 Li 0.35445 0.35445 0.21556 1.00000
  Li3 Li 0.70989 0.70989 0.43059 1.00000
  Li4 Li 0.13415 0.13415 0.28541 1.00000
  Li5 Li 0.29011 0.29011 0.56941 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.64555 0.64555 0.78444 1.00000
  Cd1 Cd 0.56717 0.56717 0.13659 1.00000
  Cd2 Cd 0.43283 0.43283 0.86341 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 0.91402 0.91402 0.36513 1.00000
  Cd5 Cd 0.08598 0.08598 0.63487 1.00000
  Cd6 Cd 0.21463 0.21463 0.91627 1.00000
  Cd7 Cd 0.78537 0.78537 0.08373 1.00000
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