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Zn(OF)2

Alexandria ALEX

Alex-ID: agm005256769 · Space group: Fddd (#70)

Basic Information

Formula
Zn(OF)2
Alex-ID
agm005256769
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
453.99
ų
Cell a
3.0243
Å
Cell b
10.9592
Å
Cell c
13.9124
Å
α angle
89.14
°
β angle
83.76
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(OF)2
Zn
4.00 · 20.0%
O
8.00 · 40.0%
F
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-1.6433
eV/atom
Corrected total energy
-89.0098
eV
Raw total energy
-83.3915
eV

Electronic Structure

Indirect band gap
1.5197
eV
Direct band gap
1.6127
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.0060
μB

Additional Information

Prototype ID

AB2C2_5799_spg70

Decomposition

Zn(OF)2

Computed at

2024-10-07 03:31:24

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: agm005256769).

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 agm005256769
data_agm005256769
_cell_length_a     3.02429
_cell_length_b     10.95923
_cell_length_c     13.91241
_cell_angle_alpha  89.14070
_cell_angle_beta   83.76018
_cell_angle_gamma  82.06909
_cell_volume       453.99469
_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 0.87500 0.25000 0.25000 1.00000
  Zn2 Zn 0.87500 0.75000 0.25000 1.00000
  Zn3 Zn 0.87500 0.25000 0.75000 1.00000
  Zn4 Zn 0.37500 0.75000 0.75000 1.00000
  O1 O 0.81854 0.24884 0.45890 1.00000
  O2 O 0.72256 0.75116 0.45890 1.00000
  O3 O 0.93263 0.24884 0.54110 1.00000
  O4 O 0.93146 0.25116 0.04110 1.00000
  O5 O 0.52627 0.75116 0.54110 1.00000
  O6 O 0.02744 0.74884 0.04110 1.00000
  O7 O 0.81737 0.25116 0.95890 1.00000
  O8 O 0.22373 0.74884 0.95890 1.00000
  F1 F 0.43643 0.13390 0.25063 1.00000
  F2 F 0.31295 0.86610 0.25063 1.00000
  F3 F 0.42967 0.13390 0.74937 1.00000
  F4 F 0.31357 0.36610 0.24937 1.00000
  F5 F 0.82095 0.86610 0.74937 1.00000
  F6 F 0.43705 0.63390 0.24937 1.00000
  F7 F 0.32033 0.36610 0.75063 1.00000
  F8 F 0.92905 0.63390 0.75063 1.00000
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