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Zn(OF)2

Alexandria ALEX

Alex-ID: agm005507558 · Space group: P-1 (#2)

Basic Information

Formula
Zn(OF)2
Alex-ID
agm005507558
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.48
ų
Cell a
3.1025
Å
Cell b
6.6569
Å
Cell c
8.5023
Å
α angle
106.31
°
β angle
96.90
°
γ angle
96.14
°

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
0.0450
eV/atom
Formation energy
-1.7419
eV/atom
Corrected total energy
-45.4908
eV
Raw total energy
-42.6817
eV

Electronic Structure

Indirect band gap
1.6656
eV
Direct band gap
1.8070
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2_2185_spg2

Decomposition

Zn(OF)2

Computed at

2023-03-20 13:20:31.872233

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: agm005507558).

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 agm005507558
data_agm005507558
_cell_length_a     3.10253
_cell_length_b     6.65688
_cell_length_c     8.50226
_cell_angle_alpha  106.30803
_cell_angle_beta   96.89941
_cell_angle_gamma  96.14012
_cell_volume       165.47922
_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 0.33503 0.14420 0.15898 1.00000
  Zn2 Zn 0.66497 0.85580 0.84102 1.00000
  O1 O 0.46813 0.69304 0.35940 1.00000
  O2 O 0.48131 0.55977 0.22669 1.00000
  O3 O 0.53187 0.30696 0.64060 1.00000
  O4 O 0.51869 0.44023 0.77331 1.00000
  F1 F 0.89063 0.17724 0.30545 1.00000
  F2 F 0.78692 0.16584 0.99310 1.00000
  F3 F 0.10937 0.82276 0.69455 1.00000
  F4 F 0.21308 0.83416 0.00690 1.00000
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