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HEAS Data Platform · Materials Science Database

Li5Tl2F12

Alexandria ALEX

Alex-ID: agm005668591 · Space group: P-1 (#2)

Basic Information

Formula
Li5Tl2F12
Alex-ID
agm005668591
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.31
ų
Cell a
8.3319
Å
Cell b
7.3832
Å
Cell c
7.0618
Å
α angle
122.04
°
β angle
85.89
°
γ angle
133.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Tl2F12
Li
5.00 · 26.3%
Tl
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-2.5563
eV/atom
Corrected total energy
-79.9188
eV
Raw total energy
-79.9187
eV

Electronic Structure

Indirect band gap
0.6338
eV
Direct band gap
0.6594
eV
DOS at Fermi level
-0.9101
Total magnetisation
1.2898
μB

Additional Information

Prototype ID

A2B5C12_436_spg2

Decomposition

LiF3 LiTlF4 LiF

Computed at

2023-06-27 15:04:41.336128

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: agm005668591).

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 agm005668591
data_agm005668591
_cell_length_a     8.33186
_cell_length_b     7.38322
_cell_length_c     7.06182
_cell_angle_alpha  122.03925
_cell_angle_beta   85.89163
_cell_angle_gamma  133.86121
_cell_volume       232.31132
_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 0.34287 0.54029 0.51480 1.00000
  Li2 Li 0.26557 0.61541 0.07436 1.00000
  Li3 Li 0.00001 1.00000 0.49999 1.00000
  Li4 Li 0.73443 0.38460 0.92564 1.00000
  Li5 Li 0.65713 0.45972 0.48521 1.00000
  Tl1 Tl 0.77254 0.99620 0.05344 1.00000
  Tl2 Tl 0.22741 0.00376 0.94655 1.00000
  F1 F 0.79571 0.64262 0.85322 1.00000
  F2 F 0.01755 0.49477 0.85086 1.00000
  F3 F 0.35414 0.48966 0.81009 1.00000
  F4 F 0.02806 0.81285 0.59135 1.00000
  F5 F 0.71380 0.84929 0.68428 1.00000
  F6 F 0.41478 0.92222 0.74625 1.00000
  F7 F 0.58522 0.07776 0.25372 1.00000
  F8 F 0.97195 0.18716 0.40866 1.00000
  F9 F 0.28619 0.15071 0.31573 1.00000
  F10 F 0.98245 0.50523 0.14915 1.00000
  F11 F 0.64588 0.51037 0.18993 1.00000
  F12 F 0.20430 0.35739 0.14678 1.00000
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