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ZnWF5

Alexandria ALEX

Alex-ID: agm005267342 · Space group: C2/c (#15)

Basic Information

Formula
ZnWF5
Alex-ID
agm005267342
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.33
ų
Cell a
5.5774
Å
Cell b
5.5774
Å
Cell c
8.1805
Å
α angle
69.05
°
β angle
69.05
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnWF5
Zn
2.00 · 14.3%
W
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-2.5437
eV/atom
Corrected total energy
-78.2799
eV
Raw total energy
-69.5779
eV

Electronic Structure

Indirect band gap
2.2615
eV
Direct band gap
2.3055
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_254_spg15

Decomposition

ZnWF6 W ZnF2

Computed at

2023-05-06 15:39:41.166029

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: agm005267342).

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 agm005267342
data_agm005267342
_cell_length_a     5.57735
_cell_length_b     5.57735
_cell_length_c     8.18055
_cell_angle_alpha  69.05013
_cell_angle_beta   69.05013
_cell_angle_gamma  78.91091
_cell_volume       221.33120
_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 0.54730 0.45270 0.75000 1.00000
  Zn2 Zn 0.45270 0.54730 0.25000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  F1 F 0.92142 0.07858 0.25000 1.00000
  F2 F 0.07858 0.92142 0.75000 1.00000
  F3 F 0.33230 0.20938 0.35008 1.00000
  F4 F 0.79062 0.66770 0.14992 1.00000
  F5 F 0.32382 0.74707 0.04174 1.00000
  F6 F 0.25293 0.67618 0.45826 1.00000
  F7 F 0.67618 0.25293 0.95826 1.00000
  F8 F 0.74707 0.32382 0.54174 1.00000
  F9 F 0.20938 0.33230 0.85008 1.00000
  F10 F 0.66770 0.79062 0.64992 1.00000
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