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HfTlInF6

Alexandria ALEX

Alex-ID: agm005088198 · Space group: P4_2nm (#102)

Basic Information

Formula
HfTlInF6
Alex-ID
agm005088198
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
393.11
ų
Cell a
5.6623
Å
Cell b
5.6623
Å
Cell c
12.2608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTlInF6
Hf
2.00 · 11.1%
Tl
2.00 · 11.1%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-3.2513
eV/atom
Corrected total energy
-105.7491
eV
Raw total energy
-105.7491
eV

Electronic Structure

Indirect band gap
3.9924
eV
Direct band gap
4.0890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

HfTl2F6 HfIn2F6

Computed at

2022-08-07 01:25:51.456879

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: agm005088198).

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 agm005088198
data_agm005088198
_cell_length_a     5.66233
_cell_length_b     5.66233
_cell_length_c     12.26080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.10561
_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
  Hf1 Hf 0.50000 0.50000 0.83269 1.00000
  Hf2 Hf 0.00000 0.00000 0.33269 1.00000
  Tl1 Tl 0.50000 0.50000 0.50114 1.00000
  Tl2 Tl 0.00000 0.00000 0.00114 1.00000
  In1 In 0.50000 0.50000 0.17910 1.00000
  In2 In 0.00000 0.00000 0.67910 1.00000
  F1 F 0.17328 0.82672 0.45044 1.00000
  F2 F 0.82672 0.17328 0.45044 1.00000
  F3 F 0.32672 0.32672 0.95044 1.00000
  F4 F 0.67328 0.67328 0.95044 1.00000
  F5 F 0.17407 0.82593 0.21310 1.00000
  F6 F 0.82593 0.17407 0.21310 1.00000
  F7 F 0.32593 0.32593 0.71310 1.00000
  F8 F 0.67407 0.67407 0.71310 1.00000
  F9 F 0.75283 0.24717 0.83000 1.00000
  F10 F 0.24717 0.75283 0.83000 1.00000
  F11 F 0.74717 0.74717 0.33000 1.00000
  F12 F 0.25283 0.25283 0.33000 1.00000
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