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BaTl6In

Alexandria ALEX

Alex-ID: agm005751218 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BaTl6In
Alex-ID
agm005751218
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
256.71
ų
Cell a
5.5055
Å
Cell b
7.0406
Å
Cell c
7.0406
Å
α angle
109.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl6In
Ba
1.00 · 12.5%
Tl
6.00 · 75.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-19.9335
eV
Raw total energy
-19.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Ba2Tl6In BaIn4 Tl

Computed at

2023-07-24 22:11:42.405610

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: agm005751218).

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 agm005751218
data_agm005751218
_cell_length_a     5.50552
_cell_length_b     7.04059
_cell_length_c     7.04059
_cell_angle_alpha  109.83680
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.71434
_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 0.62465 0.37535 1.00000
  Tl1 Tl 0.50000 0.11328 0.32328 1.00000
  Tl2 Tl 0.50000 0.67672 0.88672 1.00000
  Tl3 Tl 0.00000 0.31049 0.10240 1.00000
  Tl4 Tl 0.00000 0.89760 0.68951 1.00000
  Tl5 Tl 0.00000 0.36972 0.63028 1.00000
  Tl6 Tl 0.00000 0.84078 0.15922 1.00000
  In1 In 0.50000 0.16676 0.83324 1.00000
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