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Ba(Tl2Ag)4

Alexandria ALEX

Alex-ID: agm003672088 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(Tl2Ag)4
Alex-ID
agm003672088
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
351.25
ų
Cell a
6.0454
Å
Cell b
8.1999
Å
Cell c
8.1999
Å
α angle
82.19
°
β angle
68.37
°
γ angle
68.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl2Ag)4
Ba
1.00 · 7.7%
Tl
8.00 · 61.5%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-32.6068
eV
Raw total energy
-32.6068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ba3Tl11 Ag Tl

Computed at

2022-04-20 20:23:09.152163

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: agm003672088).

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 agm003672088
data_agm003672088
_cell_length_a     6.04542
_cell_length_b     8.19991
_cell_length_c     8.19991
_cell_angle_alpha  82.19014
_cell_angle_beta   68.36901
_cell_angle_gamma  68.36901
_cell_volume       351.24917
_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 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.34818 0.65182 1.00000
  Tl2 Tl 0.00000 0.65182 0.34818 1.00000
  Tl3 Tl 0.34818 0.65182 0.65182 1.00000
  Tl4 Tl 0.65182 0.34818 0.34818 1.00000
  Tl5 Tl 0.50000 0.78170 0.21830 1.00000
  Tl6 Tl 0.50000 0.21830 0.78170 1.00000
  Tl7 Tl 0.28170 0.21830 0.21830 1.00000
  Tl8 Tl 0.71830 0.78170 0.78170 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
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