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Li2YHoCd4

Alexandria ALEX

Alex-ID: agm004792144 · Space group: R-3m (#166)

Basic Information

Formula
Li2YHoCd4
Alex-ID
agm004792144
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.58
ų
Cell a
5.0469
Å
Cell b
5.0469
Å
Cell c
8.7322
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YHoCd4
Li
2.00 · 25.0%
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-20.6350
eV
Raw total energy
-20.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

YHoCd2 LiCd

Computed at

2022-07-16 21:42:13.680756

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: agm004792144).

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 agm004792144
data_agm004792144
_cell_length_a     5.04689
_cell_length_b     5.04689
_cell_length_c     8.73223
_cell_angle_alpha  73.20306
_cell_angle_beta   73.20306
_cell_angle_gamma  60.00000
_cell_volume       181.58105
_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 0.75002 0.75002 0.74993 1.00000
  Li2 Li 0.24998 0.24998 0.25007 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.37556 0.37556 0.87332 1.00000
  Cd2 Cd 0.87446 0.87446 0.37661 1.00000
  Cd3 Cd 0.12554 0.12554 0.62339 1.00000
  Cd4 Cd 0.62444 0.62444 0.12668 1.00000
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