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HEAS Data Platform · Materials Science Database

ZnNi2AgF6

Alexandria ALEX

Alex-ID: agm004956757 · Space group: P1 (#1)

Basic Information

Formula
ZnNi2AgF6
Alex-ID
agm004956757
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.38
ų
Cell a
5.3722
Å
Cell b
5.6813
Å
Cell c
5.8142
Å
α angle
57.81
°
β angle
63.44
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi2AgF6
Zn
1.00 · 10.0%
Ni
2.00 · 20.0%
Ag
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3067
eV/atom
Formation energy
-1.7546
eV/atom
Corrected total energy
-41.7662
eV
Raw total energy
-37.4382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1034
eV
DOS at Fermi level
2.8774
Total magnetisation
3.2250
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

Zn2NiF6 NiF2 Ag

Computed at

2022-07-23 05:44:00.945974

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: agm004956757).

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 agm004956757
data_agm004956757
_cell_length_a     5.37221
_cell_length_b     5.68130
_cell_length_c     5.81419
_cell_angle_alpha  57.80540
_cell_angle_beta   63.44144
_cell_angle_gamma  63.78616
_cell_volume       129.37897
_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 0.30720 0.31629 0.06487 1.00000
  Ni1 Ni 0.51821 0.51366 0.45249 1.00000
  Ni2 Ni 0.02047 0.98768 0.97931 1.00000
  Ag1 Ag 0.80544 0.82040 0.60799 1.00000
  F1 F 0.54882 0.29884 0.25329 1.00000
  F2 F 0.28758 0.89730 0.21211 1.00000
  F3 F 0.91867 0.58631 0.20595 1.00000
  F4 F 0.38657 0.70519 0.71637 1.00000
  F5 F 0.71231 0.17432 0.76559 1.00000
  F6 F 0.15632 0.36159 0.75723 1.00000
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