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ZnNiAg2F6

Alexandria ALEX

Alex-ID: agm017404576 · Space group: P2_1/c (#14)

Basic Information

Formula
ZnNiAg2F6
Alex-ID
agm017404576
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.16
ų
Cell a
5.6503
Å
Cell b
5.6624
Å
Cell c
9.8529
Å
α angle
90.00
°
β angle
125.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiAg2F6
Zn
2.00 · 10.0%
Ni
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.8983
eV/atom
Corrected total energy
-80.5411
eV
Raw total energy
-76.2131
eV

Electronic Structure

Indirect band gap
1.5100
eV
Direct band gap
1.5100
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0999
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

NiAg2F4 Zn2NiF6 ZnAg2F4

Computed at

2025-01-02 09:59:37

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: agm017404576).

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 agm017404576
data_agm017404576
_cell_length_a     5.65034
_cell_length_b     5.66243
_cell_length_c     9.85291
_cell_angle_alpha  90.00000
_cell_angle_beta   125.02243
_cell_angle_gamma  90.00000
_cell_volume       258.15927
_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 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.74727 0.97243 0.75001 1.00000
  Ag2 Ag 0.74727 0.52757 0.25001 1.00000
  Ag3 Ag 0.25273 0.02757 0.24999 1.00000
  Ag4 Ag 0.25273 0.47243 0.74999 1.00000
  F1 F 0.22467 0.70021 0.52911 1.00000
  F2 F 0.22467 0.79979 0.02911 1.00000
  F3 F 0.77533 0.29979 0.47089 1.00000
  F4 F 0.77533 0.20021 0.97089 1.00000
  F5 F 0.67074 0.69621 0.97066 1.00000
  F6 F 0.67074 0.80379 0.47066 1.00000
  F7 F 0.32926 0.30379 0.02934 1.00000
  F8 F 0.32926 0.19621 0.52934 1.00000
  F9 F 0.81081 0.51555 0.75182 1.00000
  F10 F 0.81081 0.98445 0.25182 1.00000
  F11 F 0.18919 0.48445 0.24818 1.00000
  F12 F 0.18919 0.01555 0.74818 1.00000
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