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SrLiTlF4

Alexandria ALEX

Alex-ID: agm005052166 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLiTlF4
Alex-ID
agm005052166
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.38
ų
Cell a
5.7624
Å
Cell b
5.8325
Å
Cell c
8.3817
Å
α angle
90.00
°
β angle
114.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiTlF4
Sr
2.00 · 14.3%
Li
2.00 · 14.3%
Tl
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-3.2277
eV/atom
Corrected total energy
-68.4919
eV
Raw total energy
-68.4919
eV

Electronic Structure

Indirect band gap
4.5085
eV
Direct band gap
4.5292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_564_spg11

Decomposition

LiF SrF2 TlF

Computed at

2022-08-01 00:33:22.562328

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: agm005052166).

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 agm005052166
data_agm005052166
_cell_length_a     5.76238
_cell_length_b     5.83249
_cell_length_c     8.38169
_cell_angle_alpha  90.00000
_cell_angle_beta   114.48034
_cell_angle_gamma  90.00000
_cell_volume       256.37653
_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
  Sr1 Sr 0.76145 0.75000 0.46701 1.00000
  Sr2 Sr 0.23855 0.25000 0.53299 1.00000
  Li1 Li 0.14711 0.75000 0.28291 1.00000
  Li2 Li 0.85289 0.25000 0.71709 1.00000
  Tl1 Tl 0.45939 0.75000 0.87416 1.00000
  Tl2 Tl 0.54061 0.25000 0.12584 1.00000
  F1 F 0.05546 0.49472 0.69822 1.00000
  F2 F 0.94454 0.99472 0.30178 1.00000
  F3 F 0.94454 0.50528 0.30178 1.00000
  F4 F 0.05546 0.00528 0.69822 1.00000
  F5 F 0.38535 0.75000 0.18846 1.00000
  F6 F 0.61465 0.25000 0.81154 1.00000
  F7 F 0.38923 0.75000 0.53505 1.00000
  F8 F 0.61077 0.25000 0.46495 1.00000
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