Navigation

HEAS Data Platform · Materials Science Database

Li3YCl6

Alexandria ALEX

Alex-ID: agm005962839 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li3YCl6
Alex-ID
agm005962839
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.81
ų
Cell a
7.8044
Å
Cell b
7.8044
Å
Cell c
7.8044
Å
α angle
91.57
°
β angle
91.57
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3YCl6
Li
6.00 · 30.0%
Y
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-2.3122
eV/atom
Corrected total energy
-85.6997
eV
Raw total energy
-85.6997
eV

Electronic Structure

Indirect band gap
5.0492
eV
Direct band gap
5.1026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

YCl3 LiCl

Computed at

2023-09-17 00:08:07

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: agm005962839).

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 agm005962839
data_agm005962839
_cell_length_a     7.80440
_cell_length_b     7.80440
_cell_length_c     7.80440
_cell_angle_alpha  91.56946
_cell_angle_beta   91.56946
_cell_angle_gamma  91.56946
_cell_volume       474.81038
_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 0.44081 0.92623 0.75348 1.00000
  Li2 Li 0.92623 0.75348 0.44081 1.00000
  Li3 Li 0.24652 0.55919 0.07377 1.00000
  Li4 Li 0.75348 0.44081 0.92623 1.00000
  Li5 Li 0.07377 0.24652 0.55919 1.00000
  Li6 Li 0.55919 0.07377 0.24652 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.31410 0.92007 0.09707 1.00000
  Cl2 Cl 0.07993 0.90293 0.68590 1.00000
  Cl3 Cl 0.61266 0.81600 0.44699 1.00000
  Cl4 Cl 0.90293 0.68590 0.07993 1.00000
  Cl5 Cl 0.44699 0.61266 0.81600 1.00000
  Cl6 Cl 0.18400 0.55301 0.38734 1.00000
  Cl7 Cl 0.81600 0.44699 0.61266 1.00000
  Cl8 Cl 0.55301 0.38734 0.18400 1.00000
  Cl9 Cl 0.09707 0.31410 0.92007 1.00000
  Cl10 Cl 0.38734 0.18400 0.55301 1.00000
  Cl11 Cl 0.92007 0.09707 0.31410 1.00000
  Cl12 Cl 0.68590 0.07993 0.90293 1.00000
Get direct link