Navigation

HEAS Data Platform · Materials Science Database

Ni(SnH3)2

Alexandria ALEX

Alex-ID: agm098199125 · Space group: Cm (#8)

Basic Information

Formula
Ni(SnH3)2
Alex-ID
agm098199125
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.66
ų
Cell a
3.2498
Å
Cell b
5.6573
Å
Cell c
8.6474
Å
α angle
58.40
°
β angle
89.77
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(SnH3)2
Ni
1.00 · 11.1%
Sn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-32.2099
eV
Raw total energy
-32.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2442
eV
DOS at Fermi level
0.7220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6411_spg8

Decomposition

SnH2 Ni6Sn5 H2

Computed at

2025-04-29 23:47:48

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: agm098199125).

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 agm098199125
data_agm098199125
_cell_length_a     3.24980
_cell_length_b     5.65734
_cell_length_c     8.64743
_cell_angle_alpha  58.40016
_cell_angle_beta   89.77165
_cell_angle_gamma  106.37739
_cell_volume       127.65840
_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 0.60420 0.37449 0.76842 1.00000
  Sn1 Sn 0.04580 0.26006 0.03492 1.00000
  Sn2 Sn 0.84606 0.85531 0.44435 1.00000
  H1 H 0.73356 0.63756 0.77948 1.00000
  H2 H 0.50035 0.15842 0.69036 1.00000
  H3 H 0.43938 0.04206 0.80555 1.00000
  H4 H 0.99496 0.15992 0.46809 1.00000
  H5 H 0.13157 0.42905 0.72148 1.00000
  H6 H 0.20411 0.58315 0.03734 1.00000
Get direct link