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SnHg2F6

Alexandria ALEX

Alex-ID: agm064567698 · Space group: P-1 (#2)

Basic Information

Formula
SnHg2F6
Alex-ID
agm064567698
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.16
ų
Cell a
5.7333
Å
Cell b
5.4681
Å
Cell c
5.4478
Å
α angle
92.69
°
β angle
79.16
°
γ angle
77.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg2F6
Sn
1.00 · 11.1%
Hg
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2264
eV/atom
Corrected total energy
-33.2855
eV
Raw total energy
-33.2855
eV

Electronic Structure

Indirect band gap
2.5125
eV
Direct band gap
2.8290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_574_spg2

Decomposition

SnHg2F6

Computed at

2025-03-08 15:52:21

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: agm064567698).

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 agm064567698
data_agm064567698
_cell_length_a     5.73326
_cell_length_b     5.46814
_cell_length_c     5.44784
_cell_angle_alpha  92.69277
_cell_angle_beta   79.16167
_cell_angle_gamma  77.60916
_cell_volume       163.15658
_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
  Hg1 Hg 0.36682 0.37608 0.40291 1.00000
  Hg2 Hg 0.63318 0.62392 0.59709 1.00000
  F1 F 0.29597 0.05582 0.76915 1.00000
  F2 F 0.08098 0.19467 0.29281 1.00000
  F3 F 0.79627 0.31872 0.92591 1.00000
  F4 F 0.91902 0.80533 0.70719 1.00000
  F5 F 0.70403 0.94418 0.23085 1.00000
  F6 F 0.20373 0.68128 0.07409 1.00000
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