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Li5(YCd6)2

Alexandria ALEX

Alex-ID: agm005676655 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li5(YCd6)2
Alex-ID
agm005676655
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
402.21
ų
Cell a
7.4414
Å
Cell b
7.4414
Å
Cell c
7.4414
Å
α angle
82.45
°
β angle
82.45
°
γ angle
82.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(YCd6)2
Li
5.00 · 26.3%
Y
2.00 · 10.5%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.2089
eV/atom
Corrected total energy
-37.5481
eV
Raw total energy
-37.5481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Li3Cd4 YCd3 LiCd

Computed at

2023-06-25 22:45:38.470865

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: agm005676655).

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 agm005676655
data_agm005676655
_cell_length_a     7.44140
_cell_length_b     7.44140
_cell_length_c     7.44140
_cell_angle_alpha  82.45068
_cell_angle_beta   82.45069
_cell_angle_gamma  82.45068
_cell_volume       402.21100
_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 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90126 0.90126 0.90126 1.00000
  Li5 Li 0.09874 0.09874 0.09874 1.00000
  Y1 Y 0.65657 0.65657 0.65657 1.00000
  Y2 Y 0.34343 0.34343 0.34343 1.00000
  Cd1 Cd 0.29772 0.70228 1.00000 1.00000
  Cd2 Cd 0.70228 0.00000 0.29772 1.00000
  Cd3 Cd 0.00000 0.29772 0.70228 1.00000
  Cd4 Cd 0.70228 0.29772 0.00000 1.00000
  Cd5 Cd 0.29772 1.00000 0.70228 1.00000
  Cd6 Cd 1.00000 0.70228 0.29772 1.00000
  Cd7 Cd 0.34556 0.34556 0.85911 1.00000
  Cd8 Cd 0.34556 0.85911 0.34556 1.00000
  Cd9 Cd 0.85911 0.34556 0.34556 1.00000
  Cd10 Cd 0.65444 0.14089 0.65444 1.00000
  Cd11 Cd 0.65444 0.65444 0.14089 1.00000
  Cd12 Cd 0.14089 0.65444 0.65444 1.00000
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