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HfGa2F6

Alexandria ALEX

Alex-ID: agm005649241 · Space group: P4_2/mnm (#136)

Basic Information

Formula
HfGa2F6
Alex-ID
agm005649241
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
343.84
ų
Cell a
5.5021
Å
Cell b
5.5021
Å
Cell c
11.3578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa2F6
Hf
2.00 · 11.1%
Ga
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-3.1433
eV/atom
Corrected total energy
-105.6494
eV
Raw total energy
-105.6494
eV

Electronic Structure

Indirect band gap
4.0352
eV
Direct band gap
4.2353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

GaF3 Ga HfF4

Computed at

2023-07-07 03:21:16.672546

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: agm005649241).

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 agm005649241
data_agm005649241
_cell_length_a     5.50210
_cell_length_b     5.50211
_cell_length_c     11.35777
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.83578
_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 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.34043 1.00000
  Ga2 Ga 0.50000 0.50000 0.65957 1.00000
  Ga3 Ga 0.00000 0.00000 0.15957 1.00000
  Ga4 Ga 0.00000 1.00000 0.84043 1.00000
  F1 F 0.67938 0.67938 0.12777 1.00000
  F2 F 0.67938 0.67938 0.87223 1.00000
  F3 F 0.74000 0.74000 0.50000 1.00000
  F4 F 0.76000 0.24000 0.00000 1.00000
  F5 F 0.82062 0.17938 0.37223 1.00000
  F6 F 0.82062 0.17938 0.62777 1.00000
  F7 F 0.17938 0.82062 0.37223 1.00000
  F8 F 0.17938 0.82062 0.62777 1.00000
  F9 F 0.24000 0.76000 1.00000 1.00000
  F10 F 0.26000 0.26000 0.50000 1.00000
  F11 F 0.32062 0.32062 0.12777 1.00000
  F12 F 0.32062 0.32062 0.87223 1.00000
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