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HfTl3F7

Alexandria ALEX

Alex-ID: agm012846563 · Space group: Cm (#8)

Basic Information

Formula
HfTl3F7
Alex-ID
agm012846563
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
220.95
ų
Cell a
6.0448
Å
Cell b
6.0448
Å
Cell c
7.0214
Å
α angle
68.77
°
β angle
111.23
°
γ angle
90.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl3F7
Hf
1.00 · 9.1%
Tl
3.00 · 27.3%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-3.0563
eV/atom
Corrected total energy
-60.6152
eV
Raw total energy
-60.6152
eV

Electronic Structure

Indirect band gap
4.1105
eV
Direct band gap
4.1614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

HfTl3F7

Computed at

2024-12-10 19:21:51

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: agm012846563).

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 agm012846563
data_agm012846563
_cell_length_a     6.04485
_cell_length_b     6.04485
_cell_length_c     7.02140
_cell_angle_alpha  68.76667
_cell_angle_beta   111.23333
_cell_angle_gamma  90.93006
_cell_volume       220.95235
_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 0.95332 0.04668 0.96732 1.00000
  Tl1 Tl 0.25196 0.24321 0.50413 1.00000
  Tl2 Tl 0.50269 0.49731 0.02530 1.00000
  Tl3 Tl 0.75679 0.74804 0.50413 1.00000
  F1 F 0.10444 0.89556 0.81314 1.00000
  F2 F 0.08394 0.33784 0.78579 1.00000
  F3 F 0.29291 0.02509 0.18691 1.00000
  F4 F 0.66216 0.91606 0.78579 1.00000
  F5 F 0.66741 0.33259 0.78928 1.00000
  F6 F 0.97491 0.70709 0.18691 1.00000
  F7 F 0.87479 0.12521 0.20201 1.00000
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