Navigation

HEAS Data Platform · Materials Science Database

Ba3(TlAg)4

Alexandria ALEX

Alex-ID: agm005695874 · Space group: Immm (#71)

Basic Information

Formula
Ba3(TlAg)4
Alex-ID
agm005695874
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.32
ų
Cell a
5.3183
Å
Cell b
7.6635
Å
Cell c
9.5645
Å
α angle
113.62
°
β angle
106.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(TlAg)4
Ba
3.00 · 27.3%
Tl
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-28.8211
eV
Raw total energy
-28.8211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
7.8099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

BaAg5 BaAg2 BaTl2

Computed at

2023-06-29 19:26:32.039526

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: agm005695874).

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 agm005695874
data_agm005695874
_cell_length_a     5.31827
_cell_length_b     7.66348
_cell_length_c     9.56446
_cell_angle_alpha  113.61709
_cell_angle_beta   106.14222
_cell_angle_gamma  90.00000
_cell_volume       340.32436
_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 0.14121 0.14121 0.28242 1.00000
  Ba2 Ba 0.85879 0.85879 0.71758 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.21735 0.71735 0.43470 1.00000
  Tl2 Tl 0.78265 0.28265 0.56530 1.00000
  Tl3 Tl 0.50000 0.80951 0.00000 1.00000
  Tl4 Tl 0.50000 0.19049 1.00000 1.00000
  Ag1 Ag 0.33531 0.15064 0.67061 1.00000
  Ag2 Ag 0.66469 0.48003 0.32939 1.00000
  Ag3 Ag 0.66469 0.84936 0.32939 1.00000
  Ag4 Ag 0.33531 0.51997 0.67061 1.00000
Get direct link