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TlH6F8

Alexandria ALEX

Alex-ID: agm072245441 · Space group: P-1 (#2)

Basic Information

Formula
TlH6F8
Alex-ID
agm072245441
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.37
ų
Cell a
4.6513
Å
Cell b
5.9231
Å
Cell c
6.3902
Å
α angle
96.54
°
β angle
93.41
°
γ angle
82.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6F8
Tl
1.00 · 6.7%
H
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.8877
eV/atom
Corrected total energy
-61.4848
eV
Raw total energy
-61.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_283_spg2

Decomposition

Tl2H5F7 TlF3 HF

Computed at

2024-10-06 09:58:41.391234

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: agm072245441).

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 agm072245441
data_agm072245441
_cell_length_a     4.65133
_cell_length_b     5.92313
_cell_length_c     6.39017
_cell_angle_alpha  96.53680
_cell_angle_beta   93.41023
_cell_angle_gamma  82.86039
_cell_volume       173.36753
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.49023 0.48634 0.75385 1.00000
  H2 H 0.99236 0.16723 0.33838 1.00000
  H3 H 0.84499 0.72808 0.37371 1.00000
  H4 H 0.50977 0.51366 0.24615 1.00000
  H5 H 0.00764 0.83277 0.66162 1.00000
  H6 H 0.15501 0.27192 0.62629 1.00000
  F1 F 0.56666 0.63995 0.75529 1.00000
  F2 F 0.43334 0.36005 0.24471 1.00000
  F3 F 0.61537 0.71795 0.25070 1.00000
  F4 F 0.00233 0.91372 0.81449 1.00000
  F5 F 0.96419 0.26331 0.53193 1.00000
  F6 F 0.38463 0.28205 0.74930 1.00000
  F7 F 0.99767 0.08628 0.18551 1.00000
  F8 F 0.03581 0.73669 0.46807 1.00000
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