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SnH2F8

Alexandria ALEX

Alex-ID: agm005980596 · Space group: P-1 (#2)

Basic Information

Formula
SnH2F8
Alex-ID
agm005980596
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.82
ų
Cell a
8.7830
Å
Cell b
5.0760
Å
Cell c
8.2756
Å
α angle
105.16
°
β angle
88.18
°
γ angle
149.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH2F8
Sn
1.00 · 9.1%
H
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-1.8915
eV/atom
Corrected total energy
-42.6532
eV
Raw total energy
-42.6532
eV

Electronic Structure

Indirect band gap
0.5867
eV
Direct band gap
0.5942
eV
DOS at Fermi level
-0.2693
Total magnetisation
2.0498
μB

Additional Information

Prototype ID

AB2C8_1148_spg2

Decomposition

SnH3F9 HF8 SnF4

Computed at

2023-07-11 14:00:42.072771

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: agm005980596).

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 agm005980596
data_agm005980596
_cell_length_a     8.78296
_cell_length_b     5.07598
_cell_length_c     8.27562
_cell_angle_alpha  105.16087
_cell_angle_beta   88.17966
_cell_angle_gamma  149.53295
_cell_volume       165.82285
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85116 0.66110 0.62182 1.00000
  H2 H 0.14884 0.33890 0.37818 1.00000
  F1 F 0.18843 0.65671 0.13256 1.00000
  F2 F 0.48488 0.65560 0.08601 1.00000
  F3 F 0.81157 0.34329 0.86744 1.00000
  F4 F 0.29434 0.71155 0.51648 1.00000
  F5 F 0.51512 0.34440 0.91399 1.00000
  F6 F 0.99523 0.94886 0.24056 1.00000
  F7 F 0.00477 0.05114 0.75944 1.00000
  F8 F 0.70566 0.28845 0.48352 1.00000
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