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Ba2Tl

Alexandria ALEX

Alex-ID: agm003200739 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba2Tl
Alex-ID
agm003200739
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
294.08
ų
Cell a
7.2622
Å
Cell b
7.2622
Å
Cell c
7.2622
Å
α angle
107.82
°
β angle
107.82
°
γ angle
112.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl
Ba
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-14.0385
eV
Raw total energy
-14.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3905
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Ba2Tl

Computed at

2021-12-02 22:33:19.495656

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: agm003200739).

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 agm003200739
data_agm003200739
_cell_length_a     7.26225
_cell_length_b     7.26225
_cell_length_c     7.26225
_cell_angle_alpha  107.81806
_cell_angle_beta   107.81806
_cell_angle_gamma  112.83068
_cell_volume       294.07850
_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 0.30981 0.19019 0.50000 1.00000
  Ba2 Ba 0.69019 0.80981 0.50000 1.00000
  Ba3 Ba 0.19019 0.69019 0.88038 1.00000
  Ba4 Ba 0.80981 0.30981 0.11962 1.00000
  Tl1 Tl 0.75000 0.75000 0.00000 1.00000
  Tl2 Tl 0.25000 0.25000 0.00000 1.00000
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