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ZnCoF4

Alexandria ALEX

Alex-ID: agm005290091 · Space group: Ibam (#72)

Basic Information

Formula
ZnCoF4
Alex-ID
agm005290091
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
132.25
ų
Cell a
6.2069
Å
Cell b
6.2069
Å
Cell c
5.1211
Å
α angle
66.38
°
β angle
66.38
°
γ angle
48.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoF4
Zn
2.00 · 16.7%
Co
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-2.4071
eV/atom
Corrected total energy
-57.0539
eV
Raw total energy
-53.3059
eV

Electronic Structure

Indirect band gap
3.1755
eV
Direct band gap
3.3159
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ZnCoF4

Computed at

2023-04-21 14:17:19.061119

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: agm005290091).

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 agm005290091
data_agm005290091
_cell_length_a     6.20685
_cell_length_b     6.20685
_cell_length_c     5.12113
_cell_angle_alpha  66.37959
_cell_angle_beta   66.37959
_cell_angle_gamma  48.24969
_cell_volume       132.24703
_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 0.24619 0.75381 0.75000 1.00000
  Zn2 Zn 0.75381 0.24619 0.25000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.60047 0.65510 0.82861 1.00000
  F2 F 0.84593 0.89986 0.58942 1.00000
  F3 F 0.39953 0.34490 0.17139 1.00000
  F4 F 0.89986 0.84593 0.08942 1.00000
  F5 F 0.15407 0.10014 0.41058 1.00000
  F6 F 0.65510 0.60047 0.32861 1.00000
  F7 F 0.10014 0.15407 0.91058 1.00000
  F8 F 0.34490 0.39953 0.67139 1.00000
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