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HfAgF6

Alexandria ALEX

Alex-ID: agm002389132 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HfAgF6
Alex-ID
agm002389132
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.73
ų
Cell a
5.5517
Å
Cell b
5.4258
Å
Cell c
6.1392
Å
α angle
62.09
°
β angle
59.36
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAgF6
Hf
1.00 · 12.5%
Ag
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-3.1165
eV/atom
Corrected total energy
-46.2599
eV
Raw total energy
-46.2599
eV

Electronic Structure

Indirect band gap
0.0886
eV
Direct band gap
0.2110
eV
DOS at Fermi level
1.4927
Total magnetisation
1.0126
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

Hf2Ag3F14 HfF4

Computed at

2019-05-31 07:30:31

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: agm002389132).

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 agm002389132
data_agm002389132
_cell_length_a     5.55167
_cell_length_b     5.42583
_cell_length_c     6.13917
_cell_angle_alpha  62.09057
_cell_angle_beta   59.35801
_cell_angle_gamma  59.71148
_cell_volume       131.72823
_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 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72375 0.14977 0.71952 1.00000
  F2 F 0.37227 0.73975 0.73762 1.00000
  F3 F 0.86852 0.61829 0.26413 1.00000
  F4 F 0.62773 0.26025 0.26238 1.00000
  F5 F 0.27625 0.85023 0.28048 1.00000
  F6 F 0.13148 0.38171 0.73587 1.00000
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