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Zn(OF)2

Alexandria ALEX

Alex-ID: agm005505809 · Space group: Fddd (#70)

Basic Information

Formula
Zn(OF)2
Alex-ID
agm005505809
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
142.11
ų
Cell a
10.4144
Å
Cell b
8.8428
Å
Cell c
5.8625
Å
α angle
87.73
°
β angle
58.04
°
γ angle
34.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(OF)2
Zn
2.00 · 20.0%
O
4.00 · 40.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4944
eV/atom
Formation energy
-1.2925
eV/atom
Corrected total energy
-40.9967
eV
Raw total energy
-38.1876
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.4301
eV
DOS at Fermi level
4.9053
Total magnetisation
0.2541
μB

Additional Information

Prototype ID

AB2C2_1348_spg70

Decomposition

Zn(OF)2

Computed at

2023-03-20 11:53:27.501855

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: agm005505809).

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 agm005505809
data_agm005505809
_cell_length_a     10.41443
_cell_length_b     8.84280
_cell_length_c     5.86249
_cell_angle_alpha  87.73178
_cell_angle_beta   58.04083
_cell_angle_gamma  34.22738
_cell_volume       142.10908
_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 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.47338 0.02662 0.47338 1.00000
  O2 O 0.02662 0.47338 0.02662 1.00000
  O3 O 0.77662 0.22338 0.77662 1.00000
  O4 O 0.22338 0.77662 0.22338 1.00000
  F1 F 0.67459 0.67459 0.82541 1.00000
  F2 F 0.82541 0.82541 0.67459 1.00000
  F3 F 0.57541 0.57541 0.42459 1.00000
  F4 F 0.42459 0.42459 0.57541 1.00000
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