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SnNCl

Alexandria ALEX

Alex-ID: agm005608770 · Space group: Pnma (#62)

Basic Information

Formula
SnNCl
Alex-ID
agm005608770
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
259.48
ų
Cell a
6.5755
Å
Cell b
13.6685
Å
Cell c
5.6520
Å
α angle
90.00
°
β angle
30.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnNCl
Sn
4.00 · 33.3%
N
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3494
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-58.3338
eV
Raw total energy
-58.3338
eV

Electronic Structure

Indirect band gap
1.1060
eV
Direct band gap
1.1060
eV
DOS at Fermi level
-0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1100_spg62

Decomposition

Sn(NCl)2 Sn

Computed at

2023-06-18 03:41:19.767220

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: agm005608770).

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 agm005608770
data_agm005608770
_cell_length_a     6.57546
_cell_length_b     13.66847
_cell_length_c     5.65200
_cell_angle_alpha  90.00042
_cell_angle_beta   30.71760
_cell_angle_gamma  90.00025
_cell_volume       259.48067
_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 0.75114 0.69334 0.16476 1.00000
  Sn2 Sn 0.25114 0.80666 0.16476 1.00000
  Sn3 Sn 0.74886 0.19334 0.83524 1.00000
  Sn4 Sn 0.24885 0.30666 0.83524 1.00000
  N1 N 0.24889 0.21932 0.13160 1.00000
  N2 N 0.74889 0.28068 0.13160 1.00000
  N3 N 0.25111 0.71932 0.86840 1.00000
  N4 N 0.75111 0.78068 0.86840 1.00000
  Cl1 Cl 0.74908 0.43585 0.50904 1.00000
  Cl2 Cl 0.24908 0.06415 0.50904 1.00000
  Cl3 Cl 0.75092 0.93585 0.49096 1.00000
  Cl4 Cl 0.25092 0.56415 0.49096 1.00000
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