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BaTl

Alexandria ALEX

Alex-ID: agm005437771 · Space group: Cm (#8)

Basic Information

Formula
BaTl
Alex-ID
agm005437771
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
245.46
ų
Cell a
7.5464
Å
Cell b
7.5464
Å
Cell c
8.3637
Å
α angle
67.11
°
β angle
67.11
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl
Ba
3.00 · 50.0%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-14.5904
eV
Raw total energy
-14.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_47_spg8

Decomposition

BaTl

Computed at

2023-03-18 07:13:13.888590

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: agm005437771).

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 agm005437771
data_agm005437771
_cell_length_a     7.54643
_cell_length_b     7.54643
_cell_length_c     8.36369
_cell_angle_alpha  67.10520
_cell_angle_beta   67.10520
_cell_angle_gamma  34.34984
_cell_volume       245.46021
_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 0.07628 0.07628 0.93552 1.00000
  Ba2 Ba 0.33973 0.33973 0.32278 1.00000
  Ba3 Ba 0.36441 0.36441 0.77961 1.00000
  Tl1 Tl 0.64130 0.64130 0.57944 1.00000
  Tl2 Tl 0.04074 0.04074 0.40438 1.00000
  Tl3 Tl 0.70420 0.70420 0.14493 1.00000
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