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BaLiTlCl6

Alexandria ALEX

Alex-ID: agm005099705 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
BaLiTlCl6
Alex-ID
agm005099705
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
267.41
ų
Cell a
6.7810
Å
Cell b
6.7810
Å
Cell c
6.7180
Å
α angle
90.02
°
β angle
89.98
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTlCl6
Ba
1.00 · 11.1%
Li
1.00 · 11.1%
Tl
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.9237
eV/atom
Corrected total energy
-31.0394
eV
Raw total energy
-31.0394
eV

Electronic Structure

Indirect band gap
2.3198
eV
Direct band gap
2.3503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlCl3 LiCl BaCl2

Computed at

2022-12-16 00:02:11.020054

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: agm005099705).

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 agm005099705
data_agm005099705
_cell_length_a     6.78099
_cell_length_b     6.78099
_cell_length_c     6.71801
_cell_angle_alpha  90.01619
_cell_angle_beta   89.98383
_cell_angle_gamma  59.95854
_cell_volume       267.40899
_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 0.00004 0.00007 0.99999 1.00000
  Li1 Li 0.66652 0.66655 0.49999 1.00000
  Tl1 Tl 0.33334 0.33338 0.49999 1.00000
  Cl1 Cl 0.99591 0.37203 0.27679 1.00000
  Cl2 Cl 0.37200 0.99594 0.72319 1.00000
  Cl3 Cl 0.63201 0.37213 0.72324 1.00000
  Cl4 Cl 0.99559 0.63229 0.72325 1.00000
  Cl5 Cl 0.37210 0.63204 0.27674 1.00000
  Cl6 Cl 0.63226 0.99562 0.27673 1.00000
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