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Li2TlF6

Alexandria ALEX

Alex-ID: agm097904652 · Space group: C2 (#5)

Basic Information

Formula
Li2TlF6
Alex-ID
agm097904652
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
128.11
ų
Cell a
4.3028
Å
Cell b
4.3032
Å
Cell c
7.0005
Å
α angle
93.63
°
β angle
93.59
°
γ angle
82.67
°

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
0.0717
eV/atom
Formation energy
-2.3572
eV/atom
Corrected total energy
-35.9318
eV
Raw total energy
-35.9318
eV

Electronic Structure

Indirect band gap
1.4062
eV
Direct band gap
1.4990
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.9187
μB

Additional Information

Prototype ID

AB2C6_1063_spg12

Decomposition

LiF3 LiTlF4 LiF

Computed at

2025-04-07 00:58:42

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: agm097904652).

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 agm097904652
data_agm097904652
_cell_length_a     4.30275
_cell_length_b     4.30316
_cell_length_c     7.00053
_cell_angle_alpha  93.63119
_cell_angle_beta   93.58977
_cell_angle_gamma  82.66891
_cell_volume       128.10558
_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 0.40066 0.10638 0.12201 1.00000
  Li2 Li 0.89364 0.59962 0.37802 1.00000
  Tl1 Tl 0.41080 0.58904 0.74995 1.00000
  F1 F 0.35178 0.64098 0.04778 1.00000
  F2 F 0.35917 0.64837 0.45221 1.00000
  F3 F 0.48111 0.09218 0.83470 1.00000
  F4 F 0.72247 0.02740 0.32280 1.00000
  F5 F 0.90776 0.51877 0.66516 1.00000
  F6 F 0.97260 0.27726 0.17735 1.00000
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