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Sn3H5N

Alexandria ALEX

Alex-ID: agm006435529 · Space group: C2/c (#15)

Basic Information

Formula
Sn3H5N
Alex-ID
agm006435529
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.48
ų
Cell a
7.4710
Å
Cell b
7.4710
Å
Cell c
7.0104
Å
α angle
62.95
°
β angle
62.95
°
γ angle
41.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3H5N
Sn
6.00 · 33.3%
H
10.00 · 55.6%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.6478
eV/atom
Formation energy
0.3776
eV/atom
Corrected total energy
-65.5223
eV
Raw total energy
-65.5223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0605
eV
DOS at Fermi level
3.9632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_356_spg15

Decomposition

H9N H3N Sn

Computed at

2024-08-07 21:20:31.927874

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: agm006435529).

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 agm006435529
data_agm006435529
_cell_length_a     7.47098
_cell_length_b     7.47098
_cell_length_c     7.01035
_cell_angle_alpha  62.95067
_cell_angle_beta   62.95067
_cell_angle_gamma  41.48263
_cell_volume       226.47819
_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 0.50000 1.00000
  Sn2 Sn 0.69618 0.62445 0.13213 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.30382 0.37555 0.86787 1.00000
  Sn5 Sn 0.62445 0.69618 0.63213 1.00000
  Sn6 Sn 0.37555 0.30382 0.36787 1.00000
  H1 H 0.81241 0.18759 0.75000 1.00000
  H2 H 0.14926 0.55360 0.59212 1.00000
  H3 H 0.36225 0.92832 0.28938 1.00000
  H4 H 0.85074 0.44640 0.40788 1.00000
  H5 H 0.07168 0.63775 0.21062 1.00000
  H6 H 0.18759 0.81241 0.25000 1.00000
  H7 H 0.55360 0.14926 0.09212 1.00000
  H8 H 0.44640 0.85074 0.90788 1.00000
  H9 H 0.92832 0.36225 0.78938 1.00000
  H10 H 0.63775 0.07168 0.71062 1.00000
  N1 N 0.30035 0.69965 0.75000 1.00000
  N2 N 0.69965 0.30035 0.25000 1.00000
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