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Li3CeCd9

Alexandria ALEX

Alex-ID: agm006016142 · Space group: C2/m (#12)

Basic Information

Formula
Li3CeCd9
Alex-ID
agm006016142
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.81
ų
Cell a
5.4158
Å
Cell b
7.5824
Å
Cell c
7.6048
Å
α angle
82.74
°
β angle
69.14
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CeCd9
Li
3.00 · 23.1%
Ce
1.00 · 7.7%
Cd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.1951
eV/atom
Corrected total energy
-22.5242
eV
Raw total energy
-22.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.5807
Total magnetisation
1.0347
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

CeCd3 LiCd2

Computed at

2023-08-09 18:24:44.138290

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: agm006016142).

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 agm006016142
data_agm006016142
_cell_length_a     5.41578
_cell_length_b     7.58241
_cell_length_c     7.60476
_cell_angle_alpha  82.73695
_cell_angle_beta   69.14045
_cell_angle_gamma  69.20363
_cell_volume       272.80615
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.70842 0.79060 0.78016 1.00000
  Cd2 Cd 0.29158 0.20940 0.21984 1.00000
  Cd3 Cd 0.51142 0.20940 0.78016 1.00000
  Cd4 Cd 0.48858 0.79060 0.21984 1.00000
  Cd5 Cd 0.64763 0.34086 0.35397 1.00000
  Cd6 Cd 0.35237 0.65914 0.64603 1.00000
  Cd7 Cd 0.99841 0.65914 0.35397 1.00000
  Cd8 Cd 0.00159 0.34086 0.64603 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
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