SnCS(NCl)2

Alexandria ALEX

Alex-ID: agm005223580 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

SnCS(NCl)2

Alex-ID

agm005223580

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

788.48

Å³

Cell a

7.5537

Cell b

8.4387

Cell c

15.7251

α angle

90.00

β angle

90.00

γ angle

128.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SnCS(NCl)2

4.00 · 14.3%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.6073

eV/atom

Formation energy

-0.1755

eV/atom

Corrected total energy

-147.9809

Raw total energy

-145.3271

Electronic Structure

Indirect band gap

1.0897

Direct band gap

1.0974

DOS at Fermi level

-0.0692

Total magnetisation

7.7515

μB

Additional Information

Prototype ID

ABCD2E2_8_spg14

Decomposition

Sn(S4Cl)4 Sn(SN)2 Sn(NCl)2 SN C

Computed at

2024-10-20 06:49:04

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: agm005223580).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005223580
data_agm005223580
_cell_length_a     7.55374
_cell_length_b     8.43873
_cell_length_c     15.72507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.13065
_cell_volume       788.47555
_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 0.25651 0.17048 0.25123 1.00000
  Sn2 Sn 0.24349 0.32952 0.75123 1.00000
  Sn3 Sn 0.74349 0.82952 0.74877 1.00000
  Sn4 Sn 0.75651 0.67048 0.24877 1.00000
  C1 C 0.72696 0.26234 0.46739 1.00000
  C2 C 0.77304 0.23766 0.96739 1.00000
  C3 C 0.27304 0.73766 0.53261 1.00000
  C4 C 0.22696 0.76234 0.03261 1.00000
  S1 S 0.42469 0.46936 0.33916 1.00000
  S2 S 0.07531 0.03064 0.83916 1.00000
  S3 S 0.57531 0.53064 0.66084 1.00000
  S4 S 0.92469 0.96936 0.16084 1.00000
  N1 N 0.55340 0.23404 0.49110 1.00000
  N2 N 0.94660 0.26596 0.99110 1.00000
  N3 N 0.44660 0.76596 0.50890 1.00000
  N4 N 0.05340 0.73404 0.00890 1.00000
  N5 N 0.90048 0.29033 0.44403 1.00000
  N6 N 0.59952 0.20967 0.94403 1.00000
  N7 N 0.09952 0.70967 0.55597 1.00000
  N8 N 0.40048 0.79033 0.05597 1.00000
  Cl1 Cl 0.99414 0.92748 0.37344 1.00000
  Cl2 Cl 0.50586 0.57252 0.87344 1.00000
  Cl3 Cl 0.00586 0.07252 0.62656 1.00000
  Cl4 Cl 0.49414 0.42748 0.12656 1.00000
  Cl5 Cl 0.46936 0.05471 0.24979 1.00000
  Cl6 Cl 0.03064 0.44529 0.74979 1.00000
  Cl7 Cl 0.53064 0.94529 0.75021 1.00000
  Cl8 Cl 0.96936 0.55471 0.25021 1.00000

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