Navigation

HEAS Data Platform · Materials Science Database

LiY2

Alexandria ALEX

Alex-ID: agm005465512 · Space group: C2/m (#12)

Basic Information

Formula
LiY2
Alex-ID
agm005465512
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.05
ų
Cell a
6.5289
Å
Cell b
6.5289
Å
Cell c
7.7296
Å
α angle
72.82
°
β angle
72.82
°
γ angle
33.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2
Li
2.00 · 33.3%
Y
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.1231
eV/atom
Corrected total energy
-28.9410
eV
Raw total energy
-28.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.4116
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Y Li

Computed at

2023-03-21 10:54:32.278844

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: agm005465512).

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 agm005465512
data_agm005465512
_cell_length_a     6.52894
_cell_length_b     6.52894
_cell_length_c     7.72957
_cell_angle_alpha  72.81757
_cell_angle_beta   72.81757
_cell_angle_gamma  33.07139
_cell_volume       171.04666
_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 0.97177 0.97177 0.08690 1.00000
  Li2 Li 0.30599 0.30599 0.35742 1.00000
  Y1 Y 0.63896 0.63896 0.72213 1.00000
  Y2 Y 0.63887 0.63887 0.22230 1.00000
  Y3 Y 0.95079 0.95079 0.54016 1.00000
  Y4 Y 0.32696 0.32696 0.90444 1.00000
Get direct link