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ZnSnF4

Alexandria ALEX

Alex-ID: agm005758574 · Space group: C2/c (#15)

Basic Information

Formula
ZnSnF4
Alex-ID
agm005758574
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.09
ų
Cell a
5.5942
Å
Cell b
6.5888
Å
Cell c
8.0650
Å
α angle
122.18
°
β angle
119.53
°
γ angle
69.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSnF4
Zn
2.00 · 16.7%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-2.5401
eV/atom
Corrected total energy
-52.4074
eV
Raw total energy
-52.4074
eV

Electronic Structure

Indirect band gap
3.2452
eV
Direct band gap
3.3265
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1331_spg15

Decomposition

SnF2 ZnF2

Computed at

2023-07-28 08:23:33.828248

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: agm005758574).

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 agm005758574
data_agm005758574
_cell_length_a     5.59424
_cell_length_b     6.58880
_cell_length_c     8.06496
_cell_angle_alpha  122.17639
_cell_angle_beta   119.53273
_cell_angle_gamma  69.04358
_cell_volume       217.08593
_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 0.30499 0.05499 0.10998 1.00000
  Zn2 Zn 0.69501 0.94501 0.89002 1.00000
  Sn1 Sn 0.41877 0.66877 0.33754 1.00000
  Sn2 Sn 0.58123 0.33123 0.66246 1.00000
  F1 F 0.93194 0.12942 0.89732 1.00000
  F2 F 0.74434 0.61091 0.62968 1.00000
  F3 F 0.46538 0.76790 0.89732 1.00000
  F4 F 0.38534 0.01877 0.62968 1.00000
  F5 F 0.61466 0.98123 0.37032 1.00000
  F6 F 0.53462 0.23210 0.10268 1.00000
  F7 F 0.25566 0.38909 0.37032 1.00000
  F8 F 0.06806 0.87058 0.10268 1.00000
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