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Ba2Tl6In

Alexandria ALEX

Alex-ID: agm005666530 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2Tl6In
Alex-ID
agm005666530
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
312.16
ų
Cell a
7.6183
Å
Cell b
7.6183
Å
Cell c
7.6150
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl6In
Ba
2.00 · 22.2%
Tl
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.2409
eV/atom
Corrected total energy
-22.9808
eV
Raw total energy
-22.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Ba2Tl6In

Computed at

2023-07-08 05:03:54.658003

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: agm005666530).

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 agm005666530
data_agm005666530
_cell_length_a     7.61834
_cell_length_b     7.61835
_cell_length_c     7.61500
_cell_angle_alpha  59.94352
_cell_angle_beta   59.94350
_cell_angle_gamma  59.95929
_cell_volume       312.15574
_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 0.24995 0.24995 0.24942 1.00000
  Ba2 Ba 0.75005 0.75005 0.75058 1.00000
  Tl1 Tl 0.21351 0.21351 0.78565 1.00000
  Tl2 Tl 0.21360 0.78641 0.21352 1.00000
  Tl3 Tl 0.78640 0.21359 0.78648 1.00000
  Tl4 Tl 0.78641 0.21360 0.21352 1.00000
  Tl5 Tl 0.21359 0.78641 0.78648 1.00000
  Tl6 Tl 0.78649 0.78649 0.21435 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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