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BaTl8

Alexandria ALEX

Alex-ID: agm003300569 · Space group: I4/mmm (#139)

Basic Information

Formula
BaTl8
Alex-ID
agm003300569
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.79
ų
Cell a
5.2702
Å
Cell b
7.8454
Å
Cell c
7.8454
Å
α angle
83.52
°
β angle
70.37
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl8
Ba
1.00 · 11.1%
Tl
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.1332
eV/atom
Corrected total energy
-22.0519
eV
Raw total energy
-22.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1527
eV
DOS at Fermi level
2.6626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Ba3Tl11 Tl

Computed at

2022-01-17 14:54:17.727694

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: agm003300569).

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 agm003300569
data_agm003300569
_cell_length_a     5.27018
_cell_length_b     7.84542
_cell_length_c     7.84542
_cell_angle_alpha  83.52252
_cell_angle_beta   70.37418
_cell_angle_gamma  70.37418
_cell_volume       287.78836
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.32179 1.00000 0.35642 1.00000
  Tl2 Tl 0.67821 0.00000 0.64358 1.00000
  Tl3 Tl 0.65408 0.34592 0.34592 1.00000
  Tl4 Tl 0.32179 0.35642 1.00000 1.00000
  Tl5 Tl 0.00000 0.34592 0.65408 1.00000
  Tl6 Tl 0.67821 0.64358 0.00000 1.00000
  Tl7 Tl 0.34592 0.65408 0.65408 1.00000
  Tl8 Tl 1.00000 0.65408 0.34592 1.00000
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