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ZnCrF4

Alexandria ALEX

Alex-ID: agm005756474 · Space group: I-4m2 (#119)

Basic Information

Formula
ZnCrF4
Alex-ID
agm005756474
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.31
ų
Cell a
4.0010
Å
Cell b
4.0010
Å
Cell c
6.0335
Å
α angle
109.36
°
β angle
109.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCrF4
Zn
1.00 · 16.7%
Cr
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-2.6682
eV/atom
Corrected total energy
-32.5928
eV
Raw total energy
-30.5798
eV

Electronic Structure

Indirect band gap
1.6476
eV
Direct band gap
1.7893
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_15_spg119

Decomposition

CrF2 ZnF2

Computed at

2023-07-28 06:35:02.974072

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: agm005756474).

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 agm005756474
data_agm005756474
_cell_length_a     4.00100
_cell_length_b     4.00100
_cell_length_c     6.03349
_cell_angle_alpha  109.36385
_cell_angle_beta   109.36384
_cell_angle_gamma  90.00000
_cell_volume       85.30778
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  F1 F 0.03038 0.53038 0.06076 1.00000
  F2 F 0.70857 0.70857 0.41714 1.00000
  F3 F 0.46962 0.96962 0.93924 1.00000
  F4 F 0.29143 0.29143 0.58286 1.00000
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