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Li2TlF6

Alexandria ALEX

Alex-ID: agm005649307 · Space group: C2/m (#12)

Basic Information

Formula
Li2TlF6
Alex-ID
agm005649307
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.31
ų
Cell a
3.7644
Å
Cell b
5.5922
Å
Cell c
6.3989
Å
α angle
67.86
°
β angle
72.89
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlF6
Li
2.00 · 22.2%
Tl
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-2.3493
eV/atom
Corrected total energy
-35.8605
eV
Raw total energy
-35.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.7398
Total magnetisation
1.0282
μB

Additional Information

Prototype ID

AB2C6_1075_spg12

Decomposition

LiF3 LiTlF4 LiF

Computed at

2023-07-08 12:05:52.604053

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: agm005649307).

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 agm005649307
data_agm005649307
_cell_length_a     3.76444
_cell_length_b     5.59224
_cell_length_c     6.39891
_cell_angle_alpha  67.85813
_cell_angle_beta   72.89360
_cell_angle_gamma  70.33150
_cell_volume       115.31208
_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 0.16694 0.76670 0.89943 1.00000
  Li2 Li 0.83306 0.23330 0.10057 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.74381 0.63314 0.87923 1.00000
  F2 F 0.25619 0.36686 0.12077 1.00000
  F3 F 0.97633 0.84207 0.20527 1.00000
  F4 F 0.35529 0.70637 0.58305 1.00000
  F5 F 0.02367 0.15793 0.79473 1.00000
  F6 F 0.64471 0.29363 0.41695 1.00000
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