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ZnIF

Alexandria ALEX

Alex-ID: agm005681978 · Space group: P2_1/c (#14)

Basic Information

Formula
ZnIF
Alex-ID
agm005681978
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
400.63
ų
Cell a
5.5446
Å
Cell b
8.3045
Å
Cell c
8.9336
Å
α angle
103.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIF
Zn
4.00 · 33.3%
I
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.5742
eV/atom
Corrected total energy
-35.8865
eV
Raw total energy
-35.8865
eV

Electronic Structure

Indirect band gap
3.0866
eV
Direct band gap
3.0866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7661_spg14

Decomposition

ZnI2 ZnF2

Computed at

2023-06-17 09:35:46.613519

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: agm005681978).

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 agm005681978
data_agm005681978
_cell_length_a     5.54457
_cell_length_b     8.30447
_cell_length_c     8.93359
_cell_angle_alpha  103.10596
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99998
_cell_volume       400.62995
_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 0.18277 0.71667 0.86256 1.00000
  Zn2 Zn 0.68277 0.78333 0.13744 1.00000
  Zn3 Zn 0.81723 0.28333 0.13744 1.00000
  Zn4 Zn 0.31723 0.21667 0.86256 1.00000
  I1 I 0.24940 0.92374 0.68629 1.00000
  I2 I 0.74940 0.57626 0.31371 1.00000
  I3 I 0.75060 0.07626 0.31371 1.00000
  I4 I 0.25060 0.42374 0.68629 1.00000
  F1 F 0.35279 0.76448 0.05727 1.00000
  F2 F 0.85279 0.73552 0.94273 1.00000
  F3 F 0.64721 0.23552 0.94273 1.00000
  F4 F 0.14721 0.26448 0.05727 1.00000
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