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SnH2F4

Alexandria ALEX

Alex-ID: agm005995759 · Space group: P-1 (#2)

Basic Information

Formula
SnH2F4
Alex-ID
agm005995759
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.58
ų
Cell a
3.3397
Å
Cell b
4.8310
Å
Cell c
7.1401
Å
α angle
98.39
°
β angle
98.94
°
γ angle
88.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH2F4
Sn
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
-1.9539
eV/atom
Corrected total energy
-29.8415
eV
Raw total energy
-29.8415
eV

Electronic Structure

Indirect band gap
3.8685
eV
Direct band gap
3.9491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1138
μB

Additional Information

Prototype ID

AB2C4_1876_spg2

Decomposition

SnHF3 HF

Computed at

2023-07-10 07:14:35.429885

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: agm005995759).

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 agm005995759
data_agm005995759
_cell_length_a     3.33971
_cell_length_b     4.83096
_cell_length_c     7.14015
_cell_angle_alpha  98.38994
_cell_angle_beta   98.94365
_cell_angle_gamma  88.88098
_cell_volume       112.58003
_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 0.00268 0.54798 0.46289 1.00000
  H2 H 0.99732 0.45202 0.53711 1.00000
  F1 F 0.06677 0.72938 0.17302 1.00000
  F2 F 0.93323 0.27062 0.82698 1.00000
  F3 F 0.45706 0.80537 0.85489 1.00000
  F4 F 0.54294 0.19463 0.14511 1.00000
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