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SnH6

Alexandria ALEX

Alex-ID: agm006192092 · Space group: C2/m (#12)

Basic Information

Formula
SnH6
Alex-ID
agm006192092
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.99
ų
Cell a
6.3051
Å
Cell b
12.7183
Å
Cell c
7.2450
Å
α angle
136.29
°
β angle
127.02
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6
H
12.00 · 85.7%
Sn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3577
eV/atom
Formation energy
0.3418
eV/atom
Corrected total energy
-42.0980
eV
Raw total energy
-42.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
2.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_344_spg12

Decomposition

SnH2 H2

Computed at

2023-10-16 03:48:48

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: agm006192092).

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 agm006192092
data_agm006192092
_cell_length_a     6.30510
_cell_length_b     12.71833
_cell_length_c     7.24503
_cell_angle_alpha  136.28629
_cell_angle_beta   127.01794
_cell_angle_gamma  94.69372
_cell_volume       111.99420
_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
  H1 H 0.26432 0.59285 0.35705 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.73568 0.40715 0.64295 1.00000
  H4 H 0.23621 0.40743 0.64352 1.00000
  H5 H 0.74102 0.07649 0.32178 1.00000
  H6 H 0.50000 0.00000 0.00000 1.00000
  H7 H 0.25898 0.92351 0.67822 1.00000
  H8 H 0.24068 0.07623 0.32128 1.00000
  H9 H 0.75932 0.92377 0.67872 1.00000
  H10 H 0.76379 0.59257 0.35648 1.00000
  H11 H 0.00000 0.50000 0.00000 1.00000
  H12 H 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.74982 0.99994 0.49978 1.00000
  Sn2 Sn 0.25018 0.00006 0.50022 1.00000
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