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ZnOF2

Alexandria ALEX

Alex-ID: agm002116554 · Space group: Cm (#8)

Basic Information

Formula
ZnOF2
Alex-ID
agm002116554
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
231.13
ų
Cell a
13.0868
Å
Cell b
3.1968
Å
Cell c
5.5433
Å
α angle
90.00
°
β angle
94.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnOF2
Zn
4.00 · 25.0%
O
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-2.0721
eV/atom
Corrected total energy
-69.4645
eV
Raw total energy
-66.6553
eV

Electronic Structure

Indirect band gap
1.4875
eV
Direct band gap
1.6697
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2_6220_spg8

Decomposition

Zn(OF)2 ZnF2

Computed at

2021-11-12 15:53:55.622901

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: agm002116554).

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 agm002116554
data_agm002116554
_cell_length_a     13.08676
_cell_length_b     3.19679
_cell_length_c     5.54333
_cell_angle_alpha  90.00000
_cell_angle_beta   94.71040
_cell_angle_gamma  90.00000
_cell_volume       231.12511
_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 0.44118 0.00000 0.38432 1.00000
  Zn2 Zn 0.44118 0.50000 0.88432 1.00000
  Zn3 Zn 0.79023 0.00000 0.12096 1.00000
  Zn4 Zn 0.79023 0.50000 0.62096 1.00000
  O1 O 0.16025 0.00000 0.97505 1.00000
  O2 O 0.16025 0.50000 0.47505 1.00000
  O3 O 0.07190 0.00000 0.87924 1.00000
  O4 O 0.07190 0.50000 0.37924 1.00000
  F1 F 0.51551 0.00000 0.06526 1.00000
  F2 F 0.51551 0.50000 0.56526 1.00000
  F3 F 0.86462 0.00000 0.46889 1.00000
  F4 F 0.86462 0.50000 0.96889 1.00000
  F5 F 0.36685 0.00000 0.70332 1.00000
  F6 F 0.36685 0.50000 0.20332 1.00000
  F7 F 0.71606 0.00000 0.77347 1.00000
  F8 F 0.71606 0.50000 0.27347 1.00000
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