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Ba2Al3Tl

Alexandria ALEX

Alex-ID: agm017172592 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Al3Tl
Alex-ID
agm017172592
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
395.06
ų
Cell a
7.0136
Å
Cell b
7.0136
Å
Cell c
9.6282
Å
α angle
66.10
°
β angle
113.90
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al3Tl
Ba
4.00 · 33.3%
Al
6.00 · 50.0%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2150
eV/atom
Corrected total energy
-37.4773
eV
Raw total energy
-37.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
9.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1832_spg69

Decomposition

BaAl4 BaAl2 BaTl

Computed at

2025-04-13 12:20:23

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: agm017172592).

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 agm017172592
data_agm017172592
_cell_length_a     7.01356
_cell_length_b     7.01356
_cell_length_c     9.62818
_cell_angle_alpha  66.09939
_cell_angle_beta   113.90061
_cell_angle_gamma  96.36516
_cell_volume       395.06306
_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 0.25008 0.25008 0.50000 1.00000
  Ba2 Ba 0.25163 0.74837 0.00008 1.00000
  Ba3 Ba 0.74992 0.74992 0.50000 1.00000
  Ba4 Ba 0.74837 0.25163 0.99992 1.00000
  Al1 Al 0.83783 0.67584 0.16226 1.00000
  Al2 Al 0.67584 0.83783 0.83774 1.00000
  Al3 Al 0.16217 0.32416 0.83774 1.00000
  Al4 Al 0.32416 0.16217 0.16226 1.00000
  Al5 Al 0.16193 0.83807 0.32371 1.00000
  Al6 Al 0.83807 0.16193 0.67629 1.00000
  Tl1 Tl 0.66694 0.33306 0.33360 1.00000
  Tl2 Tl 0.33306 0.66694 0.66640 1.00000
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