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Nb2SnS

Alexandria ALEX

Alex-ID: agm002884064 · Space group: I-42d (#122)

Basic Information

Formula
Nb2SnS
Alex-ID
agm002884064
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.12
ų
Cell a
4.9115
Å
Cell b
4.9115
Å
Cell c
8.5750
Å
α angle
73.36
°
β angle
73.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SnS
S
2.00 · 25.0%
Nb
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8864
eV/atom
Formation energy
0.1380
eV/atom
Corrected total energy
-55.4358
eV
Raw total energy
-54.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
2.7119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Nb6Sn5 Nb3Sn Nb3S4

Computed at

2016-12-30 13:52:20

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: agm002884064).

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 agm002884064
data_agm002884064
_cell_length_a     4.91145
_cell_length_b     4.91145
_cell_length_c     8.57495
_cell_angle_alpha  73.35843
_cell_angle_beta   73.35843
_cell_angle_gamma  90.00000
_cell_volume       189.12402
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.52039 0.12500 0.25000 1.00000
  Nb2 Nb 0.22961 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.47961 0.75000 1.00000
  Nb4 Nb 0.87500 0.77039 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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