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Zn2WF8

Alexandria ALEX

Alex-ID: agm005997137 · Space group: C2/m (#12)

Basic Information

Formula
Zn2WF8
Alex-ID
agm005997137
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.33
ų
Cell a
4.0297
Å
Cell b
6.5888
Å
Cell c
6.4530
Å
α angle
119.35
°
β angle
90.00
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2WF8
Zn
2.00 · 18.2%
W
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-2.5836
eV/atom
Corrected total energy
-55.2941
eV
Raw total energy
-50.9431
eV

Electronic Structure

Indirect band gap
3.2681
eV
Direct band gap
3.3768
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

ZnWF6 ZnF2

Computed at

2023-10-17 15:55:08.739810

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: agm005997137).

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 agm005997137
data_agm005997137
_cell_length_a     4.02966
_cell_length_b     6.58876
_cell_length_c     6.45299
_cell_angle_alpha  119.34762
_cell_angle_beta   89.99614
_cell_angle_gamma  89.38651
_cell_volume       149.33033
_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 0.24652 0.33745 0.66879 1.00000
  Zn2 Zn 0.75348 0.66255 0.33119 1.00000
  W1 W 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25447 0.66959 0.33459 1.00000
  F2 F 0.74553 0.33041 0.66538 1.00000
  F3 F 0.74718 0.84456 0.15041 1.00000
  F4 F 0.25298 0.15405 0.30593 1.00000
  F5 F 0.24446 0.68616 0.84214 1.00000
  F6 F 0.25281 0.15544 0.84958 1.00000
  F7 F 0.74702 0.84594 0.69406 1.00000
  F8 F 0.75554 0.31384 0.15786 1.00000
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