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BaTl11

Alexandria ALEX

Alex-ID: agm005539729 · Space group: P6/mmm (#191)

Basic Information

Formula
BaTl11
Alex-ID
agm005539729
Elements
2
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
382.75
ų
Cell a
3.4866
Å
Cell b
11.2588
Å
Cell c
11.2588
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl11
Ba
1.00 · 8.3%
Tl
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.0349
eV/atom
Corrected total energy
-28.3709
eV
Raw total energy
-28.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_5_spg191

Decomposition

Ba3Tl11 Tl

Computed at

2023-05-29 15:12:30.050818

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: agm005539729).

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 agm005539729
data_agm005539729
_cell_length_a     3.48658
_cell_length_b     11.25878
_cell_length_c     11.25876
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.74733
_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 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.17522 0.35044 1.00000
  Tl5 Tl 0.50000 0.35044 0.17522 1.00000
  Tl6 Tl 0.50000 0.82478 0.17522 1.00000
  Tl7 Tl 0.50000 0.17522 0.82478 1.00000
  Tl8 Tl 0.50000 0.64956 0.82478 1.00000
  Tl9 Tl 0.50000 0.82478 0.64956 1.00000
  Tl10 Tl 0.00000 0.66667 0.33333 1.00000
  Tl11 Tl 0.00000 0.33333 0.66667 1.00000
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