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Ba2Li2Tl5Ag

Alexandria ALEX

Alex-ID: agm005139701 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2Li2Tl5Ag
Alex-ID
agm005139701
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
566.12
ų
Cell a
4.0144
Å
Cell b
11.8753
Å
Cell c
11.8753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2Tl5Ag
Ba
4.00 · 20.0%
Li
4.00 · 20.0%
Tl
10.00 · 50.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-49.1774
eV
Raw total energy
-49.1774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Li3Tl2Ag BaTl2 LiAg

Computed at

2022-07-14 20:35:31.006837

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: agm005139701).

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 agm005139701
data_agm005139701
_cell_length_a     4.01440
_cell_length_b     11.87532
_cell_length_c     11.87532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.12266
_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 0.00000 0.68188 0.18188 1.00000
  Ba2 Ba 0.00000 0.31812 0.81812 1.00000
  Ba3 Ba 0.00000 0.18188 0.31812 1.00000
  Ba4 Ba 0.00000 0.81812 0.68188 1.00000
  Li1 Li 0.00000 0.11872 0.61872 1.00000
  Li2 Li 0.00000 0.88128 0.38128 1.00000
  Li3 Li 0.00000 0.61872 0.88128 1.00000
  Li4 Li 0.00000 0.38128 0.11872 1.00000
  Tl1 Tl 0.50000 0.19228 0.05249 1.00000
  Tl2 Tl 0.50000 0.80772 0.94751 1.00000
  Tl3 Tl 0.50000 0.05249 0.80772 1.00000
  Tl4 Tl 0.50000 0.69228 0.44751 1.00000
  Tl5 Tl 0.50000 0.94751 0.19228 1.00000
  Tl6 Tl 0.50000 0.30772 0.55249 1.00000
  Tl7 Tl 0.50000 0.55249 0.69228 1.00000
  Tl8 Tl 0.50000 0.44751 0.30772 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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