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Hf(AgCl2)4

Alexandria ALEX

Alex-ID: agm097803609 · Space group: P1 (#1)

Basic Information

Formula
Hf(AgCl2)4
Alex-ID
agm097803609
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
369.20
ų
Cell a
6.7219
Å
Cell b
7.9812
Å
Cell c
7.9926
Å
α angle
120.57
°
β angle
89.94
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(AgCl2)4
Hf
1.00 · 7.7%
Ag
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.3324
eV/atom
Corrected total energy
-48.7098
eV
Raw total energy
-48.7098
eV

Electronic Structure

Indirect band gap
2.3843
eV
Direct band gap
2.3843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

AgCl HfCl4

Computed at

2025-06-12 16:49:21

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: agm097803609).

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 agm097803609
data_agm097803609
_cell_length_a     6.72188
_cell_length_b     7.98116
_cell_length_c     7.99261
_cell_angle_alpha  120.56661
_cell_angle_beta   89.93699
_cell_angle_gamma  89.77749
_cell_volume       369.19981
_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 0.49721 0.97496 0.01900 1.00000
  Ag1 Ag 0.97785 0.11412 0.90999 1.00000
  Ag2 Ag 0.01514 0.99599 0.48247 1.00000
  Ag3 Ag 0.01498 0.52989 0.00438 1.00000
  Ag4 Ag 0.98190 0.49405 0.50106 1.00000
  Cl1 Cl 0.72520 0.82627 0.72800 1.00000
  Cl2 Cl 0.69015 0.83338 0.17057 1.00000
  Cl3 Cl 0.85763 0.32449 0.67787 1.00000
  Cl4 Cl 0.71017 0.27740 0.17838 1.00000
  Cl5 Cl 0.28103 0.69516 0.84987 1.00000
  Cl6 Cl 0.14627 0.65897 0.33849 1.00000
  Cl7 Cl 0.33673 0.13626 0.85033 1.00000
  Cl8 Cl 0.26575 0.13906 0.28959 1.00000
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