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TlAg6F8

Alexandria ALEX

Alex-ID: agm006012170 · Space group: R-3 (#148)

Basic Information

Formula
TlAg6F8
Alex-ID
agm006012170
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.05
ų
Cell a
6.3188
Å
Cell b
6.3188
Å
Cell c
6.3188
Å
α angle
98.50
°
β angle
98.50
°
γ angle
98.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg6F8
Tl
1.00 · 6.7%
Ag
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.3421
eV/atom
Corrected total energy
-50.9702
eV
Raw total energy
-50.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Ag3F2 TlAg3F6

Computed at

2023-08-31 03:39:40.946069

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: agm006012170).

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 agm006012170
data_agm006012170
_cell_length_a     6.31883
_cell_length_b     6.31883
_cell_length_c     6.31883
_cell_angle_alpha  98.49736
_cell_angle_beta   98.49734
_cell_angle_gamma  98.49736
_cell_volume       243.04953
_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 0.00000 1.00000
  Ag1 Ag 0.61330 0.39699 0.83717 1.00000
  Ag2 Ag 0.39699 0.83717 0.61330 1.00000
  Ag3 Ag 0.83717 0.61330 0.39699 1.00000
  Ag4 Ag 0.38670 0.60301 0.16283 1.00000
  Ag5 Ag 0.60301 0.16283 0.38670 1.00000
  Ag6 Ag 0.16283 0.38670 0.60301 1.00000
  F1 F 0.71549 0.71549 0.71549 1.00000
  F2 F 0.28451 0.28451 0.28451 1.00000
  F3 F 0.68525 0.85972 0.15496 1.00000
  F4 F 0.85972 0.15496 0.68525 1.00000
  F5 F 0.15496 0.68525 0.85972 1.00000
  F6 F 0.31475 0.14028 0.84504 1.00000
  F7 F 0.14028 0.84504 0.31475 1.00000
  F8 F 0.84504 0.31475 0.14028 1.00000
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