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Na2ZnF6

Alexandria ALEX

Alex-ID: agm005692069 · Space group: C2/m (#12)

Basic Information

Formula
Na2ZnF6
Alex-ID
agm005692069
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.17
ų
Cell a
3.4431
Å
Cell b
4.3228
Å
Cell c
9.0517
Å
α angle
95.35
°
β angle
79.04
°
γ angle
66.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnF6
Na
2.00 · 22.2%
Zn
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-2.2403
eV/atom
Corrected total energy
-32.6024
eV
Raw total energy
-32.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.0709
Total magnetisation
2.0300
μB

Additional Information

Prototype ID

AB2C6_1455_spg12

Decomposition

NaF3 Na3ZnF6 Na2Zn2F7

Computed at

2023-07-07 03:44:49.126589

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: agm005692069).

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 agm005692069
data_agm005692069
_cell_length_a     3.44308
_cell_length_b     4.32276
_cell_length_c     9.05171
_cell_angle_alpha  95.34674
_cell_angle_beta   79.03619
_cell_angle_gamma  66.53112
_cell_volume       119.16838
_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
  Na1 Na 0.94276 0.30280 0.81169 1.00000
  Na2 Na 0.05724 0.69720 0.18831 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.39751 0.22991 0.97508 1.00000
  F2 F 0.60249 0.77009 0.02492 1.00000
  F3 F 0.68235 0.35166 0.28365 1.00000
  F4 F 0.12048 0.22091 0.53813 1.00000
  F5 F 0.31765 0.64834 0.71635 1.00000
  F6 F 0.87952 0.77909 0.46187 1.00000
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