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Ba2Li12Tl7

Alexandria ALEX

Alex-ID: agm005668312 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ba2Li12Tl7
Alex-ID
agm005668312
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
490.23
ų
Cell a
4.6724
Å
Cell b
11.0069
Å
Cell c
11.0069
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li12Tl7
Ba
2.00 · 9.5%
Li
12.00 · 57.1%
Tl
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-48.4818
eV
Raw total energy
-48.4818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

Li8Tl3 BaTl2 BaTl

Computed at

2023-06-21 07:56:57.150587

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: agm005668312).

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 agm005668312
data_agm005668312
_cell_length_a     4.67241
_cell_length_b     11.00688
_cell_length_c     11.00688
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.23023
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.66667 0.33333 1.00000
  Li1 Li 0.50000 0.96647 0.62361 1.00000
  Li2 Li 0.50000 0.65714 0.03353 1.00000
  Li3 Li 0.50000 0.37639 0.34286 1.00000
  Li4 Li 0.50000 0.27749 0.78227 1.00000
  Li5 Li 0.50000 0.50478 0.72251 1.00000
  Li6 Li 0.50000 0.21773 0.49522 1.00000
  Li7 Li 0.00000 0.04626 0.51229 1.00000
  Li8 Li 0.00000 0.46602 0.95374 1.00000
  Li9 Li 0.00000 0.48771 0.53398 1.00000
  Li10 Li 0.00000 0.85209 0.70819 1.00000
  Li11 Li 0.00000 0.85609 0.14791 1.00000
  Li12 Li 0.00000 0.29181 0.14391 1.00000
  Tl1 Tl 0.00000 0.33333 0.66667 1.00000
  Tl2 Tl 0.00000 0.15042 0.83946 1.00000
  Tl3 Tl 0.00000 0.68904 0.84958 1.00000
  Tl4 Tl 0.00000 0.16054 0.31096 1.00000
  Tl5 Tl 0.50000 0.68010 0.60581 1.00000
  Tl6 Tl 0.50000 0.92571 0.31990 1.00000
  Tl7 Tl 0.50000 0.39419 0.07429 1.00000
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