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LiY2MgCd4

Alexandria ALEX

Alex-ID: agm032140135 · Space group: R-3m (#166)

Basic Information

Formula
LiY2MgCd4
Alex-ID
agm032140135
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.63
ų
Cell a
8.7738
Å
Cell b
8.7738
Å
Cell c
8.7738
Å
α angle
33.64
°
β angle
33.64
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2MgCd4
Li
1.00 · 12.5%
Y
2.00 · 25.0%
Mg
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-22.5340
eV
Raw total energy
-22.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiCd YMgCd2 YCd

Computed at

2025-01-22 18:58:59

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: agm032140135).

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 agm032140135
data_agm032140135
_cell_length_a     8.77377
_cell_length_b     8.77377
_cell_length_c     8.77377
_cell_angle_alpha  33.63832
_cell_angle_beta   33.63832
_cell_angle_gamma  33.63832
_cell_volume       184.62814
_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 0.50000 1.00000
  Y1 Y 0.25154 0.25154 0.25154 1.00000
  Y2 Y 0.74846 0.74846 0.74846 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.62259 0.62259 0.62259 1.00000
  Cd2 Cd 0.12745 0.12745 0.12745 1.00000
  Cd3 Cd 0.87255 0.87255 0.87255 1.00000
  Cd4 Cd 0.37741 0.37741 0.37741 1.00000
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