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SnH6CNCl3

Alexandria ALEX

Alex-ID: agm006334076 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SnH6CNCl3
Alex-ID
agm006334076
Elements
5
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.95
ų
Cell a
5.7552
Å
Cell b
5.8860
Å
Cell c
6.0149
Å
α angle
85.31
°
β angle
90.80
°
γ angle
88.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6CNCl3
Sn
1.00 · 8.3%
H
6.00 · 50.0%
C
1.00 · 8.3%
N
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.8346
eV/atom
Corrected total energy
-54.3943
eV
Raw total energy
-54.3943
eV

Electronic Structure

Indirect band gap
2.0453
eV
Direct band gap
2.0453
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_54_spg1

Decomposition

SnH4NCl3 H4C C

Computed at

2024-05-09 21:26:19.998843

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: agm006334076).

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 agm006334076
data_agm006334076
_cell_length_a     5.75523
_cell_length_b     5.88600
_cell_length_c     6.01488
_cell_angle_alpha  85.31221
_cell_angle_beta   90.80353
_cell_angle_gamma  88.19488
_cell_volume       202.94524
_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 0.49880 0.54053 0.51121 1.00000
  H1 H 0.83428 0.17237 0.94867 1.00000
  H2 H 0.99849 0.08329 0.19847 1.00000
  H3 H 0.14266 0.75403 0.02067 1.00000
  H4 H 0.99873 0.83210 0.78382 1.00000
  H5 H 0.84949 0.76068 0.01361 1.00000
  H6 H 0.14686 0.16738 0.94572 1.00000
  C1 C 0.99361 0.08490 0.01637 1.00000
  N1 N 0.99581 0.84452 0.95496 1.00000
  Cl1 Cl 0.50526 0.58088 0.06998 1.00000
  Cl2 Cl 0.49463 0.10677 0.54973 1.00000
  Cl3 Cl 0.04203 0.59459 0.49100 1.00000
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