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Zr(AgCl2)6

Alexandria ALEX

Alex-ID: agm006114301 · Space group: R-3 (#148)

Basic Information

Formula
Zr(AgCl2)6
Alex-ID
agm006114301
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
511.26
ų
Cell a
8.0004
Å
Cell b
8.0004
Å
Cell c
8.0004
Å
α angle
91.84
°
β angle
91.84
°
γ angle
91.84
°

Composition

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

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1389
eV/atom
Corrected total energy
-62.3403
eV
Raw total energy
-62.3403
eV

Electronic Structure

Indirect band gap
0.0925
eV
Direct band gap
0.1009
eV
DOS at Fermi level
7.4949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_74_spg148

Decomposition

Ag3Cl4 ZrCl4

Computed at

2023-08-25 17:08:21.777065

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: agm006114301).

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 agm006114301
data_agm006114301
_cell_length_a     8.00040
_cell_length_b     8.00040
_cell_length_c     8.00040
_cell_angle_alpha  91.84409
_cell_angle_beta   91.84409
_cell_angle_gamma  91.84410
_cell_volume       511.26372
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.12037 0.34361 0.61083 1.00000
  Ag2 Ag 0.65639 0.38917 0.87963 1.00000
  Ag3 Ag 0.38917 0.87963 0.65639 1.00000
  Ag4 Ag 0.87963 0.65639 0.38917 1.00000
  Ag5 Ag 0.34361 0.61083 0.12037 1.00000
  Ag6 Ag 0.61083 0.12037 0.34361 1.00000
  Cl1 Cl 0.37999 0.17837 0.55588 1.00000
  Cl2 Cl 0.17837 0.55588 0.37999 1.00000
  Cl3 Cl 0.55588 0.37999 0.17837 1.00000
  Cl4 Cl 0.62001 0.82163 0.44412 1.00000
  Cl5 Cl 0.82163 0.44412 0.62001 1.00000
  Cl6 Cl 0.44412 0.62001 0.82163 1.00000
  Cl7 Cl 0.07137 0.87573 0.72256 1.00000
  Cl8 Cl 0.27744 0.92863 0.12427 1.00000
  Cl9 Cl 0.12427 0.27744 0.92863 1.00000
  Cl10 Cl 0.92863 0.12427 0.27744 1.00000
  Cl11 Cl 0.72256 0.07137 0.87573 1.00000
  Cl12 Cl 0.87573 0.72256 0.07137 1.00000
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