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TlHF4

Alexandria ALEX

Alex-ID: agm007357033 · Space group: C2/c (#15)

Basic Information

Formula
TlHF4
Alex-ID
agm007357033
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.14
ų
Cell a
7.2744
Å
Cell b
7.2744
Å
Cell c
6.1328
Å
α angle
85.93
°
β angle
85.93
°
γ angle
138.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHF4
Tl
2.00 · 16.7%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-2.0224
eV/atom
Corrected total energy
-46.8454
eV
Raw total energy
-46.8453
eV

Electronic Structure

Indirect band gap
2.9708
eV
Direct band gap
3.0841
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1169_spg109

Decomposition

TlF3 HF

Computed at

2024-04-22 10:56:47.482928

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: agm007357033).

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 agm007357033
data_agm007357033
_cell_length_a     7.27439
_cell_length_b     7.27439
_cell_length_c     6.13278
_cell_angle_alpha  85.92510
_cell_angle_beta   85.92510
_cell_angle_gamma  138.62038
_cell_volume       210.14266
_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 0.43736 0.56264 0.25000 1.00000
  Tl2 Tl 0.56264 0.43736 0.75000 1.00000
  H1 H 0.17557 0.82443 0.75000 1.00000
  H2 H 0.82443 0.17557 0.25000 1.00000
  F1 F 0.40339 0.04809 0.68597 1.00000
  F2 F 0.95191 0.59661 0.81403 1.00000
  F3 F 0.22628 0.32466 0.59535 1.00000
  F4 F 0.77372 0.67534 0.40465 1.00000
  F5 F 0.32466 0.22628 0.09535 1.00000
  F6 F 0.04809 0.40339 0.18597 1.00000
  F7 F 0.67534 0.77372 0.90465 1.00000
  F8 F 0.59661 0.95191 0.31403 1.00000
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