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ZrAgF6

Alexandria ALEX

Alex-ID: agm002390127 · Space group: P-1 (#2)

Basic Information

Formula
ZrAgF6
Alex-ID
agm002390127
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.03
ų
Cell a
5.5732
Å
Cell b
5.4415
Å
Cell c
6.2015
Å
α angle
62.07
°
β angle
59.57
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAgF6
Zr
1.00 · 12.5%
Ag
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-3.0194
eV/atom
Corrected total energy
-44.0778
eV
Raw total energy
-44.0778
eV

Electronic Structure

Indirect band gap
0.1274
eV
Direct band gap
0.2424
eV
DOS at Fermi level
1.3257
Total magnetisation
1.0169
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

AgF2 ZrF4

Computed at

2019-06-10 06:31:36

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: agm002390127).

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 agm002390127
data_agm002390127
_cell_length_a     5.57324
_cell_length_b     5.44152
_cell_length_c     6.20150
_cell_angle_alpha  62.07355
_cell_angle_beta   59.57193
_cell_angle_gamma  59.56712
_cell_volume       134.03107
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72559 0.14249 0.72097 1.00000
  F2 F 0.37032 0.73982 0.74236 1.00000
  F3 F 0.87313 0.61952 0.26500 1.00000
  F4 F 0.62968 0.26018 0.25764 1.00000
  F5 F 0.27441 0.85751 0.27903 1.00000
  F6 F 0.12687 0.38048 0.73500 1.00000
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