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Ba2Tl

Alexandria ALEX

Alex-ID: agm003200743 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba2Tl
Alex-ID
agm003200743
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
299.93
ų
Cell a
16.4856
Å
Cell b
16.4856
Å
Cell c
16.4856
Å
α angle
165.00
°
β angle
165.00
°
γ angle
21.27
°

Composition

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

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-13.9974
eV
Raw total energy
-13.9974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Ba2Tl

Computed at

2021-12-05 23:08:27

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: agm003200743).

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 agm003200743
data_agm003200743
_cell_length_a     16.48560
_cell_length_b     16.48560
_cell_length_c     16.48560
_cell_angle_alpha  165.00387
_cell_angle_beta   165.00387
_cell_angle_gamma  21.26912
_cell_volume       299.93181
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.56214 0.56214 0.00000 1.00000
  Ba2 Ba 0.68786 0.18786 0.50000 1.00000
  Ba3 Ba 0.43786 0.43786 1.00000 1.00000
  Ba4 Ba 0.81214 0.31214 0.50000 1.00000
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