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ZnOF4

Alexandria ALEX

Alex-ID: agm005927140 · Space group: P-1 (#2)

Basic Information

Formula
ZnOF4
Alex-ID
agm005927140
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.95
ų
Cell a
5.8561
Å
Cell b
6.9864
Å
Cell c
6.8599
Å
α angle
59.64
°
β angle
73.49
°
γ angle
56.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnOF4
Zn
2.00 · 16.7%
O
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-1.4594
eV/atom
Corrected total energy
-41.3497
eV
Raw total energy
-39.9451
eV

Electronic Structure

Indirect band gap
2.7857
eV
Direct band gap
2.7857
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1204
μB

Additional Information

Prototype ID

ABC4_3390_spg2

Decomposition

OF6 OF ZnF2

Computed at

2023-08-05 04:42:32.402250

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: agm005927140).

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 agm005927140
data_agm005927140
_cell_length_a     5.85609
_cell_length_b     6.98641
_cell_length_c     6.85994
_cell_angle_alpha  59.64043
_cell_angle_beta   73.49164
_cell_angle_gamma  56.07565
_cell_volume       200.94938
_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 0.74824 0.00541 0.49458 1.00000
  Zn2 Zn 0.25176 0.99459 0.50542 1.00000
  O1 O 0.24759 0.39198 0.71550 1.00000
  O2 O 0.75241 0.60802 0.28450 1.00000
  F1 F 0.17234 0.20195 0.87152 1.00000
  F2 F 0.33123 0.43976 0.85582 1.00000
  F3 F 0.39062 0.23576 0.34588 1.00000
  F4 F 0.60938 0.76424 0.65412 1.00000
  F5 F 0.88845 0.09177 0.64847 1.00000
  F6 F 0.66877 0.56024 0.14418 1.00000
  F7 F 0.11155 0.90823 0.35153 1.00000
  F8 F 0.82766 0.79805 0.12848 1.00000
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