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TlGeHF6

Alexandria ALEX

Alex-ID: agm007669250 · Space group: P1 (#1)

Basic Information

Formula
TlGeHF6
Alex-ID
agm007669250
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.00
ų
Cell a
4.7905
Å
Cell b
5.6310
Å
Cell c
5.6450
Å
α angle
93.75
°
β angle
93.43
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGeHF6
Tl
1.00 · 11.1%
Ge
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.4608
eV/atom
Corrected total energy
-40.8935
eV
Raw total energy
-40.8935
eV

Electronic Structure

Indirect band gap
4.8592
eV
Direct band gap
4.8821
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

TlGeF5 HF

Computed at

2024-04-22 10:43:37.406169

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: agm007669250).

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 agm007669250
data_agm007669250
_cell_length_a     4.79047
_cell_length_b     5.63097
_cell_length_c     5.64503
_cell_angle_alpha  93.74670
_cell_angle_beta   93.42713
_cell_angle_gamma  107.99919
_cell_volume       143.99892
_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 0.92922 0.98188 0.97286 1.00000
  Ge1 Ge 0.66392 0.32621 0.52352 1.00000
  H1 H 0.22258 0.57734 0.43545 1.00000
  F1 F 0.02458 0.57918 0.35779 1.00000
  F2 F 0.89617 0.48099 0.78604 1.00000
  F3 F 0.40349 0.11332 0.68361 1.00000
  F4 F 0.87507 0.11662 0.47441 1.00000
  F5 F 0.49203 0.24248 0.22677 1.00000
  F6 F 0.49318 0.58217 0.53946 1.00000
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