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SrTl2F8

Alexandria ALEX

Alex-ID: agm080997301 · Space group: P-1 (#2)

Basic Information

Formula
SrTl2F8
Alex-ID
agm080997301
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.17
ų
Cell a
5.5745
Å
Cell b
5.8217
Å
Cell c
6.7596
Å
α angle
104.90
°
β angle
111.58
°
γ angle
100.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2F8
Sr
1.00 · 9.1%
Tl
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-2.7035
eV/atom
Corrected total energy
-47.5246
eV
Raw total energy
-47.5246
eV

Electronic Structure

Indirect band gap
2.6000
eV
Direct band gap
2.6459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1931
μB

Additional Information

Prototype ID

AB2C8_159_spg2

Decomposition

Sr2TlF7 TlF3

Computed at

2025-02-24 01:51:43

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: agm080997301).

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 agm080997301
data_agm080997301
_cell_length_a     5.57454
_cell_length_b     5.82166
_cell_length_c     6.75964
_cell_angle_alpha  104.89536
_cell_angle_beta   111.58223
_cell_angle_gamma  100.81098
_cell_volume       187.16957
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.27026 0.68920 0.45751 1.00000
  Tl2 Tl 0.72974 0.31080 0.54249 1.00000
  F1 F 0.57414 0.59361 0.72418 1.00000
  F2 F 0.44004 0.94210 0.27876 1.00000
  F3 F 0.93274 0.72042 0.20275 1.00000
  F4 F 0.03593 0.71425 0.67147 1.00000
  F5 F 0.55996 0.05790 0.72124 1.00000
  F6 F 0.42586 0.40639 0.27582 1.00000
  F7 F 0.06726 0.27958 0.79725 1.00000
  F8 F 0.96407 0.28575 0.32853 1.00000
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