Navigation

HEAS Data Platform · Materials Science Database

Ba4Tl3I

Alexandria ALEX

Alex-ID: agm005961590 · Space group: R-3m (#166)

Basic Information

Formula
Ba4Tl3I
Alex-ID
agm005961590
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.39
ų
Cell a
6.0957
Å
Cell b
6.0957
Å
Cell c
10.7363
Å
α angle
73.51
°
β angle
73.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl3I
I
1.00 · 12.5%
Tl
3.00 · 37.5%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.5650
eV/atom
Corrected total energy
-20.8597
eV
Raw total energy
-20.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.6846
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Ba5TlI5 Ba5(TlI)2 BaTl

Computed at

2023-09-26 02:53:09.794641

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: agm005961590).

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 agm005961590
data_agm005961590
_cell_length_a     6.09565
_cell_length_b     6.09565
_cell_length_c     10.73631
_cell_angle_alpha  73.50807
_cell_angle_beta   73.50807
_cell_angle_gamma  60.00000
_cell_volume       326.39389
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.24389 0.24389 0.26834 1.00000
  Tl2 Tl 0.75611 0.75611 0.73166 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.87524 0.87524 0.37429 1.00000
  Ba2 Ba 0.37677 0.37677 0.86970 1.00000
  Ba3 Ba 0.12476 0.12476 0.62571 1.00000
  Ba4 Ba 0.62323 0.62323 0.13030 1.00000
Get direct link