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Ni6Sn2H

Alexandria ALEX

Alex-ID: agm005787751 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ni6Sn2H
Alex-ID
agm005787751
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
105.73
ų
Cell a
5.3077
Å
Cell b
5.3077
Å
Cell c
5.3078
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Sn2H
Ni
6.00 · 66.7%
Sn
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2134
eV/atom
Corrected total energy
-47.8689
eV
Raw total energy
-47.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ni6Sn2H

Computed at

2023-07-12 19:43:23.983601

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: agm005787751).

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 agm005787751
data_agm005787751
_cell_length_a     5.30771
_cell_length_b     5.30771
_cell_length_c     5.30776
_cell_angle_alpha  59.99728
_cell_angle_beta   59.99728
_cell_angle_gamma  59.99807
_cell_volume       105.72704
_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 0.24776 0.24776 0.75198 1.00000
  Ni2 Ni 0.24789 0.75220 0.24777 1.00000
  Ni3 Ni 0.75211 0.24780 0.75223 1.00000
  Ni4 Ni 0.75220 0.24789 0.24777 1.00000
  Ni5 Ni 0.24780 0.75211 0.75223 1.00000
  Ni6 Ni 0.75224 0.75224 0.24802 1.00000
  Sn1 Sn 0.24999 0.24999 0.24990 1.00000
  Sn2 Sn 0.75001 0.75001 0.75010 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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