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Ba2Li3Tl

Alexandria ALEX

Alex-ID: agm005684922 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li3Tl
Alex-ID
agm005684922
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.57
ų
Cell a
6.5364
Å
Cell b
6.5364
Å
Cell c
6.4816
Å
α angle
90.34
°
β angle
119.76
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3Tl
Ba
2.00 · 33.3%
Li
3.00 · 50.0%
Tl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-12.6423
eV
Raw total energy
-12.6423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
5.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ba4Tl Li13Tl3 Ba

Computed at

2023-08-22 08:32:28.100350

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: agm005684922).

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 agm005684922
data_agm005684922
_cell_length_a     6.53641
_cell_length_b     6.53641
_cell_length_c     6.48157
_cell_angle_alpha  90.34256
_cell_angle_beta   119.76004
_cell_angle_gamma  120.12359
_cell_volume       195.56576
_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 0.74609 0.37344 0.11952 1.00000
  Ba2 Ba 0.25391 0.62656 0.88048 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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