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SnHClF2

Alexandria ALEX

Alex-ID: agm007609756 · Space group: P2_1/m (#11)

Basic Information

Formula
SnHClF2
Alex-ID
agm007609756
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
158.40
ų
Cell a
4.0869
Å
Cell b
5.3473
Å
Cell c
7.3660
Å
α angle
79.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHClF2
Sn
2.00 · 20.0%
H
2.00 · 20.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.9268
eV/atom
Corrected total energy
-41.9428
eV
Raw total energy
-41.9428
eV

Electronic Structure

Indirect band gap
3.4191
eV
Direct band gap
3.5167
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1538_spg63

Decomposition

SnHF3 SnCl2 HF

Computed at

2024-05-04 04:48:16.932533

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: agm007609756).

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 agm007609756
data_agm007609756
_cell_length_a     4.08689
_cell_length_b     5.34728
_cell_length_c     7.36596
_cell_angle_alpha  79.73550
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.39756
_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 0.25000 0.36708 0.25688 1.00000
  Sn2 Sn 0.75000 0.63292 0.74312 1.00000
  H1 H 0.25000 0.12655 0.86675 1.00000
  H2 H 0.75000 0.87345 0.13325 1.00000
  Cl1 Cl 0.25000 0.76257 0.45039 1.00000
  Cl2 Cl 0.75000 0.23743 0.54961 1.00000
  F1 F 0.75000 0.06303 0.13000 1.00000
  F2 F 0.75000 0.60971 0.13007 1.00000
  F3 F 0.25000 0.39029 0.86993 1.00000
  F4 F 0.25000 0.93697 0.87000 1.00000
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