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LiTlF2

Alexandria ALEX

Alex-ID: agm005624924 · Space group: P4/nmm (#129)

Basic Information

Formula
LiTlF2
Alex-ID
agm005624924
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
123.60
ų
Cell a
3.9306
Å
Cell b
3.9306
Å
Cell c
7.9998
Å
α angle
90.02
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlF2
Li
2.00 · 25.0%
Tl
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-2.5328
eV/atom
Corrected total energy
-34.5049
eV
Raw total energy
-34.5049
eV

Electronic Structure

Indirect band gap
3.3619
eV
Direct band gap
3.3619
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_61_spg129

Decomposition

TlF LiF

Computed at

2023-07-14 16:02:28.087818

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: agm005624924).

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 agm005624924
data_agm005624924
_cell_length_a     3.93062
_cell_length_b     3.93063
_cell_length_c     7.99980
_cell_angle_alpha  90.01683
_cell_angle_beta   90.01683
_cell_angle_gamma  89.99987
_cell_volume       123.59537
_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 0.24997 0.24997 0.43009 1.00000
  Li2 Li 0.75003 0.75003 0.56991 1.00000
  Tl1 Tl 0.25009 0.25009 0.82016 1.00000
  Tl2 Tl 0.74991 0.74991 0.17984 1.00000
  F1 F 0.75024 0.75024 0.81513 1.00000
  F2 F 0.75000 0.25000 0.50000 1.00000
  F3 F 0.24976 0.24976 0.18487 1.00000
  F4 F 0.25000 0.75000 0.50000 1.00000
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