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NiSn3(ClO)6

Alexandria ALEX

Alex-ID: agm005223379 · Space group: P-1 (#2)

Basic Information

Formula
NiSn3(ClO)6
Alex-ID
agm005223379
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.28
ų
Cell a
6.9094
Å
Cell b
6.4020
Å
Cell c
11.9321
Å
α angle
118.96
°
β angle
108.22
°
γ angle
104.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSn3(ClO)6
Ni
1.00 · 6.3%
Sn
3.00 · 18.8%
Cl
6.00 · 37.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.6071
eV/atom
Formation energy
-0.9086
eV/atom
Corrected total energy
-69.6017
eV
Raw total energy
-63.2240
eV

Electronic Structure

Indirect band gap
0.9591
eV
Direct band gap
0.9772
eV
DOS at Fermi level
-0.0779
Total magnetisation
1.9505
μB

Additional Information

Prototype ID

AB3C6D6_19_spg2

Decomposition

NiCl4 Cl2O SnCl4 SnO2

Computed at

2023-05-07 16:19:30.081545

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: agm005223379).

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 agm005223379
data_agm005223379
_cell_length_a     6.90940
_cell_length_b     6.40202
_cell_length_c     11.93209
_cell_angle_alpha  118.95562
_cell_angle_beta   108.22481
_cell_angle_gamma  104.23760
_cell_volume       385.27677
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.79959 0.61666 0.52259 1.00000
  Cl2 Cl 0.20041 0.38334 0.47741 1.00000
  Cl3 Cl 0.04420 0.39263 0.77278 1.00000
  Cl4 Cl 0.95580 0.60737 0.22722 1.00000
  Cl5 Cl 0.51425 0.80670 0.71875 1.00000
  Cl6 Cl 0.48575 0.19330 0.28125 1.00000
  O1 O 0.76255 0.10353 0.90891 1.00000
  O2 O 0.23745 0.89647 0.09109 1.00000
  O3 O 0.21243 0.14496 0.94372 1.00000
  O4 O 0.78757 0.85504 0.05628 1.00000
  O5 O 0.76054 0.61729 0.92297 1.00000
  O6 O 0.23946 0.38271 0.07703 1.00000
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