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BaTlB

Alexandria ALEX

Alex-ID: agm003036596 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaTlB
Alex-ID
agm003036596
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.13
ų
Cell a
9.4388
Å
Cell b
5.2353
Å
Cell c
5.2392
Å
α angle
60.00
°
β angle
56.32
°
γ angle
56.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlB
Tl
2.00 · 33.3%
B
2.00 · 33.3%
Ba
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4524
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-21.6443
eV
Raw total energy
-21.6443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
0.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_652_spg166

Decomposition

BaTl2 BaTl BaB6

Computed at

2015-04-26 00:53:35

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: agm003036596).

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 agm003036596
data_agm003036596
_cell_length_a     9.43885
_cell_length_b     5.23535
_cell_length_c     5.23920
_cell_angle_alpha  60.00393
_cell_angle_beta   56.32035
_cell_angle_gamma  56.26014
_cell_volume       172.12624
_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 0.43239 0.83786 0.08155 1.00000
  Tl2 Tl 0.32864 0.24055 0.48402 1.00000
  B1 B 0.98557 0.46992 0.71219 1.00000
  B2 B 0.77547 0.60850 0.85336 1.00000
  Ba1 Ba 0.68918 0.33313 0.57716 1.00000
  Ba2 Ba 0.07187 0.74528 0.98837 1.00000
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