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Ba(Tl3Ag)2

Alexandria ALEX

Alex-ID: agm097449770 · Space group: Pm (#6)

Basic Information

Formula
Ba(Tl3Ag)2
Alex-ID
agm097449770
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
267.34
ų
Cell a
5.3109
Å
Cell b
5.7406
Å
Cell c
8.7726
Å
α angle
91.69
°
β angle
89.95
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl3Ag)2
Ba
1.00 · 11.1%
Tl
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-22.3257
eV
Raw total energy
-22.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
4.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6236_spg6

Decomposition

Ba3Tl11 Ag Tl

Computed at

2025-04-06 17:01:39

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: agm097449770).

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 agm097449770
data_agm097449770
_cell_length_a     5.31087
_cell_length_b     5.74057
_cell_length_c     8.77261
_cell_angle_alpha  91.68885
_cell_angle_beta   89.94852
_cell_angle_gamma  89.89874
_cell_volume       267.33765
_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 0.55641 0.39980 0.98112 1.00000
  Tl1 Tl 0.55158 0.88206 0.28999 1.00000
  Tl2 Tl 0.55838 0.38392 0.49267 1.00000
  Tl3 Tl 0.55740 0.90818 0.69302 1.00000
  Tl4 Tl 0.05230 0.90207 0.07675 1.00000
  Tl5 Tl 0.05799 0.56908 0.69801 1.00000
  Tl6 Tl 0.05760 0.41754 0.28415 1.00000
  Ag1 Ag 0.05768 0.09525 0.77584 1.00000
  Ag2 Ag 0.05067 0.94210 0.45845 1.00000
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