Navigation

HEAS Data Platform · Materials Science Database

Li5(YTl2)2

Alexandria ALEX

Alex-ID: agm005674076 · Space group: Fmmm (#69)

Basic Information

Formula
Li5(YTl2)2
Alex-ID
agm005674076
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
261.35
ų
Cell a
6.2648
Å
Cell b
5.6249
Å
Cell c
9.4628
Å
α angle
79.38
°
β angle
70.67
°
γ angle
56.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(YTl2)2
Li
5.00 · 45.5%
Y
2.00 · 18.2%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-33.3273
eV
Raw total energy
-33.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

LiYTl2 LiYTl Li8Tl3

Computed at

2023-06-22 01:47:43.469102

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: agm005674076).

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 agm005674076
data_agm005674076
_cell_length_a     6.26483
_cell_length_b     5.62486
_cell_length_c     9.46281
_cell_angle_alpha  79.37718
_cell_angle_beta   70.66908
_cell_angle_gamma  56.15918
_cell_volume       261.35110
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.25000 0.50000 0.50000 1.00000
  Li5 Li 0.75000 0.50000 0.50000 1.00000
  Y1 Y 0.87383 1.00000 0.25233 1.00000
  Y2 Y 0.12617 0.00000 0.74767 1.00000
  Tl1 Tl 0.79161 0.67911 0.73768 1.00000
  Tl2 Tl 0.20839 0.32089 0.26232 1.00000
  Tl3 Tl 0.52929 0.67911 0.26232 1.00000
  Tl4 Tl 0.47071 0.32089 0.73768 1.00000
Get direct link