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Sn4HF8

Alexandria ALEX

Alex-ID: agm097983645 · Space group: P1 (#1)

Basic Information

Formula
Sn4HF8
Alex-ID
agm097983645
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.50
ų
Cell a
3.9244
Å
Cell b
7.4889
Å
Cell c
8.4705
Å
α angle
64.07
°
β angle
80.03
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4HF8
Sn
4.00 · 30.8%
H
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-2.2935
eV/atom
Corrected total energy
-60.4309
eV
Raw total energy
-60.4309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

SnH2F2 SnF2

Computed at

2025-06-21 21:30:33

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: agm097983645).

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 agm097983645
data_agm097983645
_cell_length_a     3.92441
_cell_length_b     7.48888
_cell_length_c     8.47046
_cell_angle_alpha  64.07393
_cell_angle_beta   80.02949
_cell_angle_gamma  85.33653
_cell_volume       220.50269
_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 0.04246 0.02351 0.02878 1.00000
  Sn2 Sn 0.65174 0.49305 0.05825 1.00000
  Sn3 Sn 0.99232 0.49279 0.52040 1.00000
  Sn4 Sn 0.36012 0.94858 0.54370 1.00000
  H1 H 0.53583 0.00772 0.04949 1.00000
  F1 F 0.99252 0.23593 0.17999 1.00000
  F2 F 0.02842 0.69693 0.05543 1.00000
  F3 F 0.39699 0.62225 0.60126 1.00000
  F4 F 0.25975 0.05218 0.75794 1.00000
  F5 F 0.98691 0.81126 0.33788 1.00000
  F6 F 0.50255 0.45524 0.33539 1.00000
  F7 F 0.92390 0.33078 0.85004 1.00000
  F8 F 0.82649 0.82977 0.68144 1.00000
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