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ZnAg2F8

Alexandria ALEX

Alex-ID: agm044884429 · Space group: C2/m (#12)

Basic Information

Formula
ZnAg2F8
Alex-ID
agm044884429
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.15
ų
Cell a
5.6550
Å
Cell b
5.6550
Å
Cell c
5.2758
Å
α angle
82.97
°
β angle
97.03
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg2F8
Zn
1.00 · 9.1%
Ag
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.6811
eV/atom
Corrected total energy
-36.8367
eV
Raw total energy
-36.8367
eV

Electronic Structure

Indirect band gap
0.7560
eV
Direct band gap
0.8465
eV
DOS at Fermi level
-0.2172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3_spg164

Decomposition

AgF3 ZnF2

Computed at

2024-12-10 19:30:59

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: agm044884429).

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 agm044884429
data_agm044884429
_cell_length_a     5.65500
_cell_length_b     5.65500
_cell_length_c     5.27584
_cell_angle_alpha  82.96513
_cell_angle_beta   97.03487
_cell_angle_gamma  108.51643
_cell_volume       158.15048
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.64510 0.35490 0.24937 1.00000
  Ag2 Ag 0.35490 0.64510 0.75063 1.00000
  F1 F 0.33868 0.06068 0.22839 1.00000
  F2 F 0.06068 0.33868 0.77161 1.00000
  F3 F 0.86212 0.13788 0.26022 1.00000
  F4 F 0.13788 0.86212 0.73978 1.00000
  F5 F 0.93932 0.66132 0.22839 1.00000
  F6 F 0.66132 0.93932 0.77161 1.00000
  F7 F 0.56745 0.43255 0.75558 1.00000
  F8 F 0.43255 0.56745 0.24442 1.00000
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