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Ni3SnS2

Alexandria ALEX

Alex-ID: agm034839757 · Space group: R-3m (#166)

Basic Information

Formula
Ni3SnS2
Alex-ID
agm034839757
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.79
ų
Cell a
5.3628
Å
Cell b
5.3628
Å
Cell c
5.3628
Å
α angle
58.69
°
β angle
58.69
°
γ angle
58.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3SnS2
Ni
3.00 · 50.0%
Sn
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-0.4312
eV/atom
Corrected total energy
-32.1965
eV
Raw total energy
-30.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ni3(SnS)2 Ni3S2

Computed at

2025-04-13 17:41:44

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: agm034839757).

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 agm034839757
data_agm034839757
_cell_length_a     5.36278
_cell_length_b     5.36278
_cell_length_c     5.36278
_cell_angle_alpha  58.68769
_cell_angle_beta   58.68769
_cell_angle_gamma  58.68769
_cell_volume       105.78703
_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 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.28191 0.28191 0.28191 1.00000
  S2 S 0.71809 0.71809 0.71809 1.00000
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