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Li5YCd7

Alexandria ALEX

Alex-ID: agm006065026 · Space group: Imm2 (#44)

Basic Information

Formula
Li5YCd7
Alex-ID
agm006065026
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
258.81
ų
Cell a
5.2534
Å
Cell b
7.4943
Å
Cell c
7.4943
Å
α angle
82.93
°
β angle
69.48
°
γ angle
69.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5YCd7
Li
5.00 · 38.5%
Y
1.00 · 7.7%
Cd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-25.2973
eV
Raw total energy
-25.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.3095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

YCd2 LiCd

Computed at

2023-08-07 22:02:51.250464

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: agm006065026).

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 agm006065026
data_agm006065026
_cell_length_a     5.25344
_cell_length_b     7.49431
_cell_length_c     7.49431
_cell_angle_alpha  82.93183
_cell_angle_beta   69.48242
_cell_angle_gamma  69.48242
_cell_volume       258.81103
_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 0.49850 0.00019 0.49960 1.00000
  Li2 Li 0.00171 0.00019 0.49960 1.00000
  Li3 Li 0.49850 0.49960 0.00019 1.00000
  Li4 Li 0.00171 0.49960 0.00019 1.00000
  Li5 Li 0.72117 0.77883 0.77883 1.00000
  Y1 Y 0.99777 0.00223 0.00223 1.00000
  Cd1 Cd 0.64894 0.35106 0.35106 1.00000
  Cd2 Cd 0.34003 0.65997 0.65997 1.00000
  Cd3 Cd 0.99554 0.35373 0.65518 1.00000
  Cd4 Cd 0.99554 0.65518 0.35373 1.00000
  Cd5 Cd 0.28768 0.21232 0.21232 1.00000
  Cd6 Cd 0.50645 0.79036 0.19675 1.00000
  Cd7 Cd 0.50645 0.19675 0.79036 1.00000
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