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SnHg2H

Alexandria ALEX

Alex-ID: agm007379073 · Space group: C2/c (#15)

Basic Information

Formula
SnHg2H
Alex-ID
agm007379073
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
175.37
ų
Cell a
9.4545
Å
Cell b
9.4545
Å
Cell c
6.5171
Å
α angle
72.06
°
β angle
72.06
°
γ angle
139.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg2H
Sn
2.00 · 25.0%
Hg
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
0.2301
eV/atom
Corrected total energy
-14.0881
eV
Raw total energy
-14.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0508
eV
DOS at Fermi level
1.9745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9131_spg15

Decomposition

HgH4 Sn Hg

Computed at

2024-02-09 04:59:50

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: agm007379073).

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 agm007379073
data_agm007379073
_cell_length_a     9.45448
_cell_length_b     9.45448
_cell_length_c     6.51708
_cell_angle_alpha  72.05853
_cell_angle_beta   72.05853
_cell_angle_gamma  139.34832
_cell_volume       175.37247
_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 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.10958 0.44266 0.75714 1.00000
  Hg2 Hg 0.44266 0.10958 0.25714 1.00000
  Hg3 Hg 0.55734 0.89042 0.74286 1.00000
  Hg4 Hg 0.89042 0.55734 0.24286 1.00000
  H1 H 0.82254 0.17746 0.75000 1.00000
  H2 H 0.17746 0.82254 0.25000 1.00000
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