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Li(CeCd3)2

Alexandria ALEX

Alex-ID: agm005772980 · Space group: P6/mmm (#191)

Basic Information

Formula
Li(CeCd3)2
Alex-ID
agm005772980
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
214.69
ų
Cell a
3.1583
Å
Cell b
8.8595
Å
Cell c
8.8595
Å
α angle
60.00
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CeCd3)2
Li
1.00 · 11.1%
Ce
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-21.2050
eV
Raw total energy
-21.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7454
Total magnetisation
2.5313
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

LiCd2 CeCd2

Computed at

2023-07-08 13:24:19.768013

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: agm005772980).

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 agm005772980
data_agm005772980
_cell_length_a     3.15834
_cell_length_b     8.85950
_cell_length_c     8.85950
_cell_angle_alpha  60.00047
_cell_angle_beta   89.97067
_cell_angle_gamma  89.97066
_cell_volume       214.68904
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.33331 0.33331 1.00000
  Ce2 Ce 1.00000 0.66669 0.66669 1.00000
  Cd1 Cd 0.49924 0.67472 0.00002 1.00000
  Cd2 Cd 0.50076 0.99998 0.32528 1.00000
  Cd3 Cd 0.50076 0.32528 0.99998 1.00000
  Cd4 Cd 0.50000 0.67467 0.32533 1.00000
  Cd5 Cd 0.49924 0.00002 0.67472 1.00000
  Cd6 Cd 0.50000 0.32533 0.67467 1.00000
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