Navigation

HEAS Data Platform · Materials Science Database

BaTl2

Alexandria ALEX

Alex-ID: agm003200723 · Space group: Immm (#71)

Basic Information

Formula
BaTl2
Alex-ID
agm003200723
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.65
ų
Cell a
7.6798
Å
Cell b
7.6798
Å
Cell c
7.1961
Å
α angle
62.31
°
β angle
62.31
°
γ angle
36.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl2
Ba
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-15.2962
eV
Raw total energy
-15.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

BaTl2

Computed at

2021-12-02 22:38:17.643730

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: agm003200723).

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 agm003200723
data_agm003200723
_cell_length_a     7.67978
_cell_length_b     7.67978
_cell_length_c     7.19612
_cell_angle_alpha  62.30700
_cell_angle_beta   62.30700
_cell_angle_gamma  36.79937
_cell_volume       221.65374
_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 0.02228 0.02228 0.03265 1.00000
  Ba2 Ba 0.36661 0.36661 0.68957 1.00000
  Tl1 Tl 0.31948 0.31948 0.23706 1.00000
  Tl2 Tl 0.69366 0.69366 0.59617 1.00000
  Tl3 Tl 0.69522 0.69522 0.12605 1.00000
  Tl4 Tl 0.06941 0.06941 0.48516 1.00000
Get direct link