Navigation

HEAS Data Platform · Materials Science Database

Li2PrYTl4

Alexandria ALEX

Alex-ID: agm004792806 · Space group: R-3m (#166)

Basic Information

Formula
Li2PrYTl4
Alex-ID
agm004792806
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.06
ų
Cell a
5.2528
Å
Cell b
5.2528
Å
Cell c
9.1018
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrYTl4
Li
2.00 · 25.0%
Pr
1.00 · 12.5%
Y
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-27.1689
eV
Raw total energy
-27.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
1.7347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiPrTl2 LiYTl2

Computed at

2022-07-16 21:43:15.256674

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: agm004792806).

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 agm004792806
data_agm004792806
_cell_length_a     5.25279
_cell_length_b     5.25279
_cell_length_c     9.10175
_cell_angle_alpha  73.22829
_cell_angle_beta   73.22829
_cell_angle_gamma  60.00000
_cell_volume       205.06007
_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 0.75107 0.75107 0.74678 1.00000
  Li2 Li 0.24893 0.24893 0.25322 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.37727 0.37727 0.86818 1.00000
  Tl2 Tl 0.87274 0.87274 0.38179 1.00000
  Tl3 Tl 0.12726 0.12726 0.61821 1.00000
  Tl4 Tl 0.62273 0.62273 0.13182 1.00000
Get direct link