Navigation

HEAS Data Platform · Materials Science Database

Ba2Tl3In4Ag

Alexandria ALEX

Alex-ID: agm004530459 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2Tl3In4Ag
Alex-ID
agm004530459
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
314.38
ų
Cell a
5.0345
Å
Cell b
5.0345
Å
Cell c
12.4031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl3In4Ag
Ba
2.00 · 20.0%
Tl
3.00 · 30.0%
In
4.00 · 40.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-27.3854
eV
Raw total energy
-27.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ba2Tl6In BaIn3Ag Ba2In7Ag Tl

Computed at

2022-06-21 00:52:30.230563

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: agm004530459).

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 agm004530459
data_agm004530459
_cell_length_a     5.03455
_cell_length_b     5.03455
_cell_length_c     12.40314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.37858
_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 0.50000 0.00000 0.25647 1.00000
  Ba2 Ba 0.00000 0.50000 0.74353 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.85806 1.00000
  Tl3 Tl 0.00000 0.50000 0.14194 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.62242 1.00000
  In4 In 0.00000 0.50000 0.37758 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
Get direct link