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Hf(AgCl2)6

Alexandria ALEX

Alex-ID: agm006114296 · Space group: R-3 (#148)

Basic Information

Formula
Hf(AgCl2)6
Alex-ID
agm006114296
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
510.28
ų
Cell a
7.9948
Å
Cell b
7.9948
Å
Cell c
7.9948
Å
α angle
91.75
°
β angle
91.75
°
γ angle
91.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(AgCl2)6
Hf
1.00 · 5.3%
Ag
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.1552
eV/atom
Corrected total energy
-64.0554
eV
Raw total energy
-64.0554
eV

Electronic Structure

Indirect band gap
0.0920
eV
Direct band gap
0.0993
eV
DOS at Fermi level
7.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_74_spg148

Decomposition

Ag3Cl4 HfCl4

Computed at

2023-08-25 16:03:41.256530

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: agm006114296).

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 agm006114296
data_agm006114296
_cell_length_a     7.99485
_cell_length_b     7.99485
_cell_length_c     7.99485
_cell_angle_alpha  91.74807
_cell_angle_beta   91.74808
_cell_angle_gamma  91.74807
_cell_volume       510.28298
_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 0.00000 1.00000
  Ag1 Ag 0.12001 0.34207 0.61075 1.00000
  Ag2 Ag 0.65793 0.38925 0.87999 1.00000
  Ag3 Ag 0.38925 0.87999 0.65793 1.00000
  Ag4 Ag 0.87999 0.65793 0.38925 1.00000
  Ag5 Ag 0.34207 0.61075 0.12001 1.00000
  Ag6 Ag 0.61075 0.12001 0.34207 1.00000
  Cl1 Cl 0.38052 0.17824 0.55633 1.00000
  Cl2 Cl 0.17824 0.55633 0.38052 1.00000
  Cl3 Cl 0.55633 0.38052 0.17824 1.00000
  Cl4 Cl 0.61948 0.82176 0.44367 1.00000
  Cl5 Cl 0.82176 0.44367 0.61948 1.00000
  Cl6 Cl 0.44367 0.61948 0.82176 1.00000
  Cl7 Cl 0.07007 0.87922 0.72476 1.00000
  Cl8 Cl 0.27524 0.92993 0.12078 1.00000
  Cl9 Cl 0.12078 0.27524 0.92993 1.00000
  Cl10 Cl 0.92993 0.12078 0.27524 1.00000
  Cl11 Cl 0.72476 0.07007 0.87922 1.00000
  Cl12 Cl 0.87922 0.72476 0.07007 1.00000
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