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Hf3ZnF6

Alexandria ALEX

Alex-ID: agm005249598 · Space group: P-1 (#2)

Basic Information

Formula
Hf3ZnF6
Alex-ID
agm005249598
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.16
ų
Cell a
6.3155
Å
Cell b
6.0501
Å
Cell c
5.4766
Å
α angle
104.40
°
β angle
64.36
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZnF6
Hf
3.00 · 30.0%
Zn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5351
eV/atom
Formation energy
-2.6236
eV/atom
Corrected total energy
-65.8975
eV
Raw total energy
-65.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.8010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_867_spg2

Decomposition

Hf3Zn2 HfF4

Computed at

2023-04-21 08:18:57.449045

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: agm005249598).

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 agm005249598
data_agm005249598
_cell_length_a     6.31555
_cell_length_b     6.05011
_cell_length_c     5.47663
_cell_angle_alpha  104.39628
_cell_angle_beta   64.36314
_cell_angle_gamma  115.21118
_cell_volume       170.15717
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32385 0.63822 0.10635 1.00000
  F2 F 0.67615 0.36178 0.89365 1.00000
  F3 F 0.88343 0.63005 0.42339 1.00000
  F4 F 0.11657 0.36995 0.57661 1.00000
  F5 F 0.65551 0.22374 0.28135 1.00000
  F6 F 0.34449 0.77626 0.71865 1.00000
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