Navigation

HEAS Data Platform · Materials Science Database

TlIn2SiF8

Alexandria ALEX

Alex-ID: agm004909262 · Space group: P-1 (#2)

Basic Information

Formula
TlIn2SiF8
Alex-ID
agm004909262
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.85
ų
Cell a
5.6524
Å
Cell b
5.4704
Å
Cell c
6.9427
Å
α angle
96.27
°
β angle
81.59
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn2SiF8
Tl
1.00 · 8.3%
In
2.00 · 16.7%
Si
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-2.7213
eV/atom
Corrected total energy
-57.3488
eV
Raw total energy
-57.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_551_spg2

Decomposition

InF2 In2SiF6 Tl2SiF6

Computed at

2022-12-23 04:42:02.365208

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: agm004909262).

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 agm004909262
data_agm004909262
_cell_length_a     5.65243
_cell_length_b     5.47041
_cell_length_c     6.94273
_cell_angle_alpha  96.26662
_cell_angle_beta   81.58620
_cell_angle_gamma  88.16167
_cell_volume       210.84505
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.47456 0.49435 0.77327 1.00000
  In2 In 0.52544 0.50565 0.22673 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  F1 F 0.90293 0.76377 0.12967 1.00000
  F2 F 0.75644 0.98280 0.88450 1.00000
  F3 F 0.84281 0.21453 0.18629 1.00000
  F4 F 0.09707 0.23623 0.87033 1.00000
  F5 F 0.24356 0.01720 0.11550 1.00000
  F6 F 0.15719 0.78547 0.81371 1.00000
  F7 F 0.62940 0.68259 0.50722 1.00000
  F8 F 0.37060 0.31741 0.49278 1.00000
Get direct link