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Zn2Ag2F7

Alexandria ALEX

Alex-ID: agm005569871 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Zn2Ag2F7
Alex-ID
agm005569871
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
295.84
ų
Cell a
7.4793
Å
Cell b
7.4793
Å
Cell c
7.4793
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ag2F7
Zn
4.00 · 18.2%
Ag
4.00 · 18.2%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-2.0338
eV/atom
Corrected total energy
-81.1501
eV
Raw total energy
-81.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7237
Total magnetisation
2.1646
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

Ag2F3 ZnF2

Computed at

2023-06-04 13:08:54.583695

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: agm005569871).

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 agm005569871
data_agm005569871
_cell_length_a     7.47928
_cell_length_b     7.47927
_cell_length_c     7.47927
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       295.84447
_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 0.62500 0.12500 0.12500 1.00000
  Zn2 Zn 0.12500 0.62500 0.12500 1.00000
  Zn3 Zn 0.12500 0.12500 0.62500 1.00000
  Zn4 Zn 0.12500 0.12500 0.12500 1.00000
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.62500 0.62500 0.12500 1.00000
  Ag3 Ag 0.62500 0.12500 0.62500 1.00000
  Ag4 Ag 0.12500 0.62500 0.62500 1.00000
  F1 F 0.20467 0.20467 0.79533 1.00000
  F2 F 0.20467 0.79533 0.20467 1.00000
  F3 F 0.45467 0.04533 0.45467 1.00000
  F4 F 0.45467 0.45467 0.04533 1.00000
  F5 F 0.75000 0.75000 0.75000 1.00000
  F6 F 0.79533 0.20467 0.20467 1.00000
  F7 F 0.45467 0.04533 0.04533 1.00000
  F8 F 0.04533 0.45467 0.45467 1.00000
  F9 F 0.04533 0.04533 0.45467 1.00000
  F10 F 0.04533 0.45467 0.04533 1.00000
  F11 F 0.20467 0.79533 0.79533 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.79533 0.20467 0.79533 1.00000
  F14 F 0.79533 0.79533 0.20467 1.00000
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