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LiDyY

Alexandria ALEX

Alex-ID: agm005686709 · Space group: C2/m (#12)

Basic Information

Formula
LiDyY
Alex-ID
agm005686709
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.35
ų
Cell a
3.7378
Å
Cell b
3.7378
Å
Cell c
12.8677
Å
α angle
108.68
°
β angle
108.68
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyY
Li
2.00 · 33.3%
Dy
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-25.4568
eV
Raw total energy
-25.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1999_spg2

Decomposition

Dy5Y DyY5 Li

Computed at

2023-06-17 20:13:18.315062

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: agm005686709).

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 agm005686709
data_agm005686709
_cell_length_a     3.73777
_cell_length_b     3.73777
_cell_length_c     12.86768
_cell_angle_alpha  108.67804
_cell_angle_beta   108.67804
_cell_angle_gamma  89.79500
_cell_volume       160.35189
_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 0.20444 0.20444 0.94342 1.00000
  Li2 Li 0.79556 0.79556 0.05658 1.00000
  Dy1 Dy 0.84916 0.84916 0.59619 1.00000
  Dy2 Dy 0.15084 0.15084 0.40381 1.00000
  Y1 Y 0.54757 0.54757 0.78459 1.00000
  Y2 Y 0.45243 0.45243 0.21541 1.00000
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