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Ni6SnS3

Alexandria ALEX

Alex-ID: agm006094591 · Space group: R3 (#146)

Basic Information

Formula
Ni6SnS3
Alex-ID
agm006094591
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
143.06
ų
Cell a
5.9009
Å
Cell b
5.9009
Å
Cell c
5.8407
Å
α angle
90.00
°
β angle
120.34
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6SnS3
Ni
6.00 · 60.0%
Sn
1.00 · 10.0%
S
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.4452
eV/atom
Corrected total energy
-55.5408
eV
Raw total energy
-53.5504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
8.4197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

Ni3Sn2 Ni3S2

Computed at

2023-09-22 06:57:39

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: agm006094591).

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 agm006094591
data_agm006094591
_cell_length_a     5.90093
_cell_length_b     5.90093
_cell_length_c     5.84069
_cell_angle_alpha  89.99946
_cell_angle_beta   120.34168
_cell_angle_gamma  120.00046
_cell_volume       143.06301
_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 0.27873 0.30107 0.73641 1.00000
  Ni2 Ni 0.22765 0.74606 0.23708 1.00000
  Ni3 Ni 0.75549 0.00944 0.23709 1.00000
  Ni4 Ni 0.43533 0.97766 0.73641 1.00000
  Ni5 Ni 0.75875 0.45767 0.73641 1.00000
  Ni6 Ni 0.49105 0.48160 0.23709 1.00000
  Sn1 Sn 0.79133 0.89566 0.68700 1.00000
  S1 S 0.74770 0.37385 0.12154 1.00000
  S2 S 0.26592 0.63296 0.89887 1.00000
  S3 S 0.24806 0.12403 0.37209 1.00000
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