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Li3Y

Alexandria ALEX

Alex-ID: agm005497756 · Space group: Cmcm (#63)

Basic Information

Formula
Li3Y
Alex-ID
agm005497756
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.29
ų
Cell a
7.3371
Å
Cell b
7.3371
Å
Cell c
3.4620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Y
Li
6.00 · 75.0%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
0.1078
eV/atom
Corrected total energy
-23.5466
eV
Raw total energy
-23.5466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
5.3608
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_1760_spg11

Decomposition

Y Li

Computed at

2023-03-19 00:58:48.853793

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: agm005497756).

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 agm005497756
data_agm005497756
_cell_length_a     7.33708
_cell_length_b     7.33708
_cell_length_c     3.46196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.64986
_cell_volume       186.28964
_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 0.10322 0.89678 0.75000 1.00000
  Li2 Li 0.89678 0.10322 0.25000 1.00000
  Li3 Li 0.64815 0.88952 0.75000 1.00000
  Li4 Li 0.35185 0.11048 0.25000 1.00000
  Li5 Li 0.88952 0.64815 0.25000 1.00000
  Li6 Li 0.11048 0.35185 0.75000 1.00000
  Y1 Y 0.63871 0.36129 0.75000 1.00000
  Y2 Y 0.36129 0.63871 0.25000 1.00000
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