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Li2Y3Cd7

Alexandria ALEX

Alex-ID: agm024986700 · Space group: R-3m (#166)

Basic Information

Formula
Li2Y3Cd7
Alex-ID
agm024986700
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.58
ų
Cell a
9.8270
Å
Cell b
9.8270
Å
Cell c
9.8270
Å
α angle
34.71
°
β angle
34.71
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Y3Cd7
Li
2.00 · 16.7%
Y
3.00 · 25.0%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-32.5996
eV
Raw total energy
-32.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0679
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

YCd2 YCd LiCd

Computed at

2025-05-16 20:54:45

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: agm024986700).

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 agm024986700
data_agm024986700
_cell_length_a     9.82704
_cell_length_b     9.82704
_cell_length_c     9.82704
_cell_angle_alpha  34.70793
_cell_angle_beta   34.70793
_cell_angle_gamma  34.70793
_cell_volume       274.58138
_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 0.33336 0.33336 0.33336 1.00000
  Li2 Li 0.66664 0.66664 0.66664 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.13755 0.13755 0.13755 1.00000
  Y3 Y 0.86245 0.86245 0.86245 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.07545 0.58178 0.58178 1.00000
  Cd3 Cd 0.58178 0.58178 0.07545 1.00000
  Cd4 Cd 0.58178 0.07545 0.58178 1.00000
  Cd5 Cd 0.92455 0.41822 0.41822 1.00000
  Cd6 Cd 0.41822 0.92455 0.41822 1.00000
  Cd7 Cd 0.41822 0.41822 0.92455 1.00000
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