Navigation

HEAS Data Platform · Materials Science Database

ZnSnF4

Alexandria ALEX

Alex-ID: agm005265103 · Space group: P-1 (#2)

Basic Information

Formula
ZnSnF4
Alex-ID
agm005265103
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.35
ų
Cell a
5.1437
Å
Cell b
5.5802
Å
Cell c
6.7192
Å
α angle
107.07
°
β angle
109.11
°
γ angle
89.62
°

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
0.0183
eV/atom
Formation energy
-2.5843
eV/atom
Corrected total energy
-52.9383
eV
Raw total energy
-52.9383
eV

Electronic Structure

Indirect band gap
3.1290
eV
Direct band gap
3.1290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

SnF2 ZnF2

Computed at

2023-04-21 14:33:49.147002

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: agm005265103).

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 agm005265103
data_agm005265103
_cell_length_a     5.14371
_cell_length_b     5.58015
_cell_length_c     6.71922
_cell_angle_alpha  107.06614
_cell_angle_beta   109.10675
_cell_angle_gamma  89.62329
_cell_volume       173.35346
_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 0.25174 0.24899 0.50209 1.00000
  Zn2 Zn 0.75172 0.74893 0.50212 1.00000
  Sn1 Sn 0.02562 0.51948 0.06691 1.00000
  Sn2 Sn 0.47807 0.97893 0.93738 1.00000
  F1 F 0.43959 0.70413 0.19407 1.00000
  F2 F 0.06404 0.79439 0.81028 1.00000
  F3 F 0.59563 0.07296 0.62794 1.00000
  F4 F 0.49659 0.59361 0.62919 1.00000
  F5 F 0.90783 0.42507 0.37639 1.00000
  F6 F 0.00700 0.90451 0.37519 1.00000
  F7 F 0.27703 0.22440 0.19610 1.00000
  F8 F 0.22680 0.27414 0.80834 1.00000
Get direct link