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Ni5SnS

Alexandria ALEX

Alex-ID: agm005802478 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ni5SnS
Alex-ID
agm005802478
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.19
ų
Cell a
3.7184
Å
Cell b
3.7185
Å
Cell c
6.3783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5SnS
Ni
5.00 · 71.4%
Sn
1.00 · 14.3%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-39.1391
eV
Raw total energy
-38.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8291
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

Ni3Sn Ni3S2 Ni

Computed at

2023-07-15 06:38:31.658084

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: agm005802478).

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 agm005802478
data_agm005802478
_cell_length_a     3.71845
_cell_length_b     3.71846
_cell_length_c     6.37828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.19174
_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 0.50000 0.79915 1.00000
  Ni2 Ni 0.00000 0.50000 0.20085 1.00000
  Ni3 Ni 0.50000 0.00000 0.79915 1.00000
  Ni4 Ni 0.50000 0.00000 0.20085 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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