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SnHF3

Alexandria ALEX

Alex-ID: agm080349081 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
SnHF3
Alex-ID
agm080349081
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
302.45
ų
Cell a
4.6462
Å
Cell b
7.8982
Å
Cell c
8.2419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHF3
Sn
4.00 · 20.0%
H
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3220
eV/atom
Corrected total energy
-92.4562
eV
Raw total energy
-92.4562
eV

Electronic Structure

Indirect band gap
4.4387
eV
Direct band gap
4.4478
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9681_spg62

Decomposition

SnHF3

Computed at

2025-02-26 19:53:26

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: agm080349081).

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 agm080349081
data_agm080349081
_cell_length_a     4.64623
_cell_length_b     7.89824
_cell_length_c     8.24188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.45246
_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 0.19072 0.26028 0.19243 1.00000
  Sn2 Sn 0.30928 0.73972 0.69243 1.00000
  Sn3 Sn 0.69072 0.23972 0.80757 1.00000
  Sn4 Sn 0.80928 0.76028 0.30757 1.00000
  H1 H 0.59671 0.44145 0.48013 1.00000
  H2 H 0.90329 0.55855 0.98013 1.00000
  H3 H 0.09671 0.05855 0.51987 1.00000
  H4 H 0.40329 0.94145 0.01987 1.00000
  F1 F 0.04024 0.59604 0.07767 1.00000
  F2 F 0.45976 0.40396 0.57767 1.00000
  F3 F 0.54024 0.90396 0.92233 1.00000
  F4 F 0.95976 0.09604 0.42233 1.00000
  F5 F 0.26964 0.27517 0.91607 1.00000
  F6 F 0.73036 0.77517 0.58393 1.00000
  F7 F 0.23036 0.72483 0.41607 1.00000
  F8 F 0.76964 0.22483 0.08393 1.00000
  F9 F 0.25296 0.01085 0.63611 1.00000
  F10 F 0.75296 0.48915 0.36389 1.00000
  F11 F 0.74704 0.51085 0.86389 1.00000
  F12 F 0.24704 0.98915 0.13611 1.00000
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