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LiTlAsCl6

Alexandria ALEX

Alex-ID: agm005099686 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
LiTlAsCl6
Alex-ID
agm005099686
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
237.82
ų
Cell a
6.5669
Å
Cell b
6.5669
Å
Cell c
6.3680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlAsCl6
Li
1.00 · 11.1%
Tl
1.00 · 11.1%
As
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-1.2934
eV/atom
Corrected total energy
-28.0933
eV
Raw total energy
-28.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlCl2 LiCl AsCl3

Computed at

2022-12-16 00:02:13.639072

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: agm005099686).

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 agm005099686
data_agm005099686
_cell_length_a     6.56692
_cell_length_b     6.56692
_cell_length_c     6.36804
_cell_angle_alpha  90.00053
_cell_angle_beta   89.99975
_cell_angle_gamma  59.99840
_cell_volume       237.82255
_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
  Li1 Li 0.66663 0.66666 0.49999 1.00000
  Tl1 Tl 0.99998 0.00001 0.99999 1.00000
  As1 As 0.33330 0.33334 0.49999 1.00000
  Cl1 Cl 0.01422 0.35239 0.27825 1.00000
  Cl2 Cl 0.35236 0.01425 0.72173 1.00000
  Cl3 Cl 0.63334 0.35240 0.72173 1.00000
  Cl4 Cl 0.01420 0.63339 0.72173 1.00000
  Cl5 Cl 0.35237 0.63337 0.27825 1.00000
  Cl6 Cl 0.63336 0.01423 0.27825 1.00000
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