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SnSN

Alexandria ALEX

Alex-ID: agm005608739 · Space group: P2_1/c (#14)

Basic Information

Formula
SnSN
Alex-ID
agm005608739
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
353.66
ų
Cell a
4.1360
Å
Cell b
8.2656
Å
Cell c
10.3999
Å
α angle
84.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnSN
Sn
4.00 · 33.3%
S
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-71.6766
eV
Raw total energy
-69.0228
eV

Electronic Structure

Indirect band gap
1.3581
eV
Direct band gap
1.3683
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

SnSN

Computed at

2023-06-18 04:58:39.808612

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: agm005608739).

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 agm005608739
data_agm005608739
_cell_length_a     4.13603
_cell_length_b     8.26563
_cell_length_c     10.39992
_cell_angle_alpha  84.10857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00004
_cell_volume       353.66317
_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 0.75022 0.35886 0.63615 1.00000
  Sn2 Sn 0.25022 0.14114 0.36385 1.00000
  Sn3 Sn 0.24978 0.64114 0.36385 1.00000
  Sn4 Sn 0.74978 0.85886 0.63615 1.00000
  S1 S 0.75001 0.38969 0.38688 1.00000
  S2 S 0.25001 0.11031 0.61312 1.00000
  S3 S 0.24999 0.61031 0.61312 1.00000
  S4 S 0.74999 0.88969 0.38688 1.00000
  N1 N 0.41461 0.05150 0.00339 1.00000
  N2 N 0.91461 0.44850 0.99661 1.00000
  N3 N 0.58539 0.94850 0.99661 1.00000
  N4 N 0.08539 0.55150 0.00339 1.00000
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