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HfTl2F5

Alexandria ALEX

Alex-ID: agm003469413 · Space group: Fmm2 (#42)

Basic Information

Formula
HfTl2F5
Alex-ID
agm003469413
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
181.96
ų
Cell a
5.6703
Å
Cell b
5.6581
Å
Cell c
7.4375
Å
α angle
119.09
°
β angle
119.09
°
γ angle
73.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2F5
Hf
1.00 · 12.5%
Tl
2.00 · 25.0%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-2.9529
eV/atom
Corrected total energy
-45.4123
eV
Raw total energy
-45.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_521_spg42

Decomposition

HfTlF5 Tl

Computed at

2022-03-23 17:32:19.812750

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: agm003469413).

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 agm003469413
data_agm003469413
_cell_length_a     5.67027
_cell_length_b     5.65812
_cell_length_c     7.43747
_cell_angle_alpha  119.08645
_cell_angle_beta   119.08815
_cell_angle_gamma  73.89604
_cell_volume       181.96038
_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 0.98063 0.98058 0.96104 1.00000
  Tl1 Tl 0.21555 0.71605 0.43165 1.00000
  Tl2 Tl 0.71431 0.21443 0.42903 1.00000
  F1 F 0.81420 0.31149 0.12380 1.00000
  F2 F 0.18239 0.18085 0.92848 1.00000
  F3 F 0.74777 0.74870 0.93110 1.00000
  F4 F 0.31009 0.81281 0.12359 1.00000
  F5 F 0.81207 0.81210 0.62532 1.00000
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