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ZnInF4

Alexandria ALEX

Alex-ID: agm002270637 · Space group: C2/m (#12)

Basic Information

Formula
ZnInF4
Alex-ID
agm002270637
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.80
ų
Cell a
6.3241
Å
Cell b
4.2125
Å
Cell c
7.2638
Å
α angle
60.24
°
β angle
68.08
°
γ angle
84.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInF4
Zn
2.00 · 16.7%
F
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-2.4429
eV/atom
Corrected total energy
-48.7755
eV
Raw total energy
-48.7755
eV

Electronic Structure

Indirect band gap
0.9724
eV
Direct band gap
1.4829
eV
DOS at Fermi level
-0.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_195_spg12

Decomposition

InF2 ZnF2

Computed at

2019-01-04 17:48:04

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: agm002270637).

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 agm002270637
data_agm002270637
_cell_length_a     6.32408
_cell_length_b     4.21250
_cell_length_c     7.26382
_cell_angle_alpha  60.24115
_cell_angle_beta   68.07700
_cell_angle_gamma  84.70014
_cell_volume       154.80075
_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 0.85851 0.26147 0.14170 1.00000
  Zn2 Zn 0.14149 0.73853 0.85828 1.00000
  F1 F 0.26931 0.23535 0.26583 1.00000
  F2 F 0.05898 0.25766 0.65420 1.00000
  F3 F 0.39834 0.67042 0.59977 1.00000
  F4 F 0.65497 0.02384 0.06043 1.00000
  F5 F 0.34503 0.97616 0.93955 1.00000
  F6 F 0.60166 0.32958 0.40022 1.00000
  F7 F 0.94102 0.74234 0.34578 1.00000
  F8 F 0.73069 0.76465 0.73415 1.00000
  In1 In 0.31634 0.68483 0.31626 1.00000
  In2 In 0.68366 0.31517 0.68372 1.00000
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