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Ba3LiTl4

Alexandria ALEX

Alex-ID: agm005993341 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba3LiTl4
Alex-ID
agm005993341
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.33
ų
Cell a
4.0869
Å
Cell b
4.0869
Å
Cell c
16.9033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiTl4
Tl
4.00 · 50.0%
Ba
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.3253
eV/atom
Corrected total energy
-19.7499
eV
Raw total energy
-19.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Li8Tl3 BaTl2 BaTl

Computed at

2023-09-28 22:25:12.983871

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: agm005993341).

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 agm005993341
data_agm005993341
_cell_length_a     4.08690
_cell_length_b     4.08690
_cell_length_c     16.90330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.33107
_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
  Tl1 Tl 0.00000 0.00000 0.90684 1.00000
  Tl2 Tl 0.00000 0.00000 0.09316 1.00000
  Tl3 Tl 0.00000 0.00000 0.37040 1.00000
  Tl4 Tl 0.00000 0.00000 0.62960 1.00000
  Ba1 Ba 0.50000 0.50000 0.23369 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.76631 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
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