Navigation

HEAS Data Platform · Materials Science Database

NiSn3(ClO)6

Alexandria ALEX

Alex-ID: agm005287723 · Space group: P-1 (#2)

Basic Information

Formula
NiSn3(ClO)6
Alex-ID
agm005287723
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.12
ų
Cell a
5.8851
Å
Cell b
5.8658
Å
Cell c
9.9705
Å
α angle
109.06
°
β angle
100.54
°
γ angle
90.12
°

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
0.3273
eV/atom
Formation energy
-1.1884
eV/atom
Corrected total energy
-74.0792
eV
Raw total energy
-67.7014
eV

Electronic Structure

Indirect band gap
0.9991
eV
Direct band gap
0.9991
eV
DOS at Fermi level
-0.0230
Total magnetisation
-0.0343
μB

Additional Information

Prototype ID

AB3C6D6_16_spg2

Decomposition

NiCl4 Cl2O SnCl4 SnO2

Computed at

2023-05-07 12:06:31.919462

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: agm005287723).

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 agm005287723
data_agm005287723
_cell_length_a     5.88507
_cell_length_b     5.86583
_cell_length_c     9.97046
_cell_angle_alpha  109.06049
_cell_angle_beta   100.53839
_cell_angle_gamma  90.12483
_cell_volume       319.12038
_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 0.67794 0.75314 0.48602 1.00000
  Cl2 Cl 0.32206 0.24686 0.51398 1.00000
  Cl3 Cl 0.87418 0.33440 0.70976 1.00000
  Cl4 Cl 0.12582 0.66560 0.29024 1.00000
  Cl5 Cl 0.18377 0.79559 0.68563 1.00000
  Cl6 Cl 0.81623 0.20441 0.31437 1.00000
  O1 O 0.44825 0.90098 0.77174 1.00000
  O2 O 0.55175 0.09902 0.22826 1.00000
  O3 O 0.22421 0.76457 0.99087 1.00000
  O4 O 0.77579 0.23543 0.00913 1.00000
  O5 O 0.77378 0.76559 0.99626 1.00000
  O6 O 0.22622 0.23441 0.00374 1.00000
Get direct link