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ZnAgF5

Alexandria ALEX

Alex-ID: agm005282826 · Space group: P-1 (#2)

Basic Information

Formula
ZnAgF5
Alex-ID
agm005282826
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.56
ų
Cell a
6.0867
Å
Cell b
5.3207
Å
Cell c
7.7625
Å
α angle
87.41
°
β angle
108.64
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAgF5
Zn
2.00 · 14.3%
Ag
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.8664
eV/atom
Corrected total energy
-48.5946
eV
Raw total energy
-48.5946
eV

Electronic Structure

Indirect band gap
0.5209
eV
Direct band gap
0.5494
eV
DOS at Fermi level
-0.1403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_587_spg2

Decomposition

AgF3 ZnF2

Computed at

2024-10-19 19:08:21

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: agm005282826).

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 agm005282826
data_agm005282826
_cell_length_a     6.08668
_cell_length_b     5.32073
_cell_length_c     7.76249
_cell_angle_alpha  87.40895
_cell_angle_beta   108.63951
_cell_angle_gamma  100.02451
_cell_volume       234.55546
_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 0.43640 0.49923 0.17685 1.00000
  Zn2 Zn 0.56360 0.50077 0.82315 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  F1 F 0.86000 0.75052 0.79430 1.00000
  F2 F 0.14000 0.24948 0.20570 1.00000
  F3 F 0.37947 0.77398 0.67151 1.00000
  F4 F 0.76763 0.21758 0.86650 1.00000
  F5 F 0.31835 0.32987 0.92764 1.00000
  F6 F 0.40264 0.29298 0.58598 1.00000
  F7 F 0.68165 0.67013 0.07236 1.00000
  F8 F 0.59736 0.70702 0.41402 1.00000
  F9 F 0.23237 0.78242 0.13350 1.00000
  F10 F 0.62053 0.22602 0.32849 1.00000
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