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Ba2Li2YTl2

Alexandria ALEX

Alex-ID: agm026449554 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li2YTl2
Alex-ID
agm026449554
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.50
ų
Cell a
4.9523
Å
Cell b
4.9523
Å
Cell c
12.0816
Å
α angle
78.41
°
β angle
101.59
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2YTl2
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
Y
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.2536
eV/atom
Corrected total energy
-20.6439
eV
Raw total energy
-20.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.1437
Total magnetisation
0.4470
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ba2Tl Li2YTl

Computed at

2025-04-18 12:16:09

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: agm026449554).

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 agm026449554
data_agm026449554
_cell_length_a     4.95228
_cell_length_b     4.95228
_cell_length_c     12.08163
_cell_angle_alpha  78.40811
_cell_angle_beta   101.59189
_cell_angle_gamma  120.04149
_cell_volume       249.50190
_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
  Ba1 Ba 0.10993 0.89007 0.83458 1.00000
  Ba2 Ba 0.89007 0.10993 0.16542 1.00000
  Li1 Li 0.62633 0.37367 0.37673 1.00000
  Li2 Li 0.37367 0.62633 0.62327 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.71218 0.28782 0.63846 1.00000
  Tl2 Tl 0.28782 0.71218 0.36154 1.00000
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