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Ba(Tl3I4)2

Alexandria ALEX

Alex-ID: agm064791663 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba(Tl3I4)2
Alex-ID
agm064791663
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
720.54
ų
Cell a
10.0629
Å
Cell b
10.0629
Å
Cell c
10.0629
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl3I4)2
Ba
1.00 · 6.7%
Tl
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.8860
eV/atom
Corrected total energy
-41.8107
eV
Raw total energy
-41.8107
eV

Electronic Structure

Indirect band gap
2.2435
eV
Direct band gap
2.2435
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

TlI BaI2

Computed at

2024-12-03 07:46:15

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: agm064791663).

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 agm064791663
data_agm064791663
_cell_length_a     10.06293
_cell_length_b     10.06293
_cell_length_c     10.06293
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       720.54042
_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 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  I1 I 0.25000 0.25000 0.25000 1.00000
  I2 I 0.75000 0.75000 0.75000 1.00000
  I3 I 0.25664 0.74336 0.25664 1.00000
  I4 I 0.74336 0.25664 0.74336 1.00000
  I5 I 0.25664 0.25664 0.74336 1.00000
  I6 I 0.74336 0.74336 0.25664 1.00000
  I7 I 0.25664 0.74336 0.74336 1.00000
  I8 I 0.74336 0.25664 0.25664 1.00000
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