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Nb4SiS

Alexandria ALEX

Alex-ID: agm003753418 · Space group: C2/c (#15)

Basic Information

Formula
Nb4SiS
Alex-ID
agm003753418
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.11
ų
Cell a
5.8277
Å
Cell b
6.3070
Å
Cell c
6.8445
Å
α angle
113.17
°
β angle
110.66
°
γ angle
99.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4SiS
Nb
8.00 · 66.7%
Si
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
-0.4709
eV/atom
Corrected total energy
-105.3092
eV
Raw total energy
-103.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
7.5357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Nb3S4 Nb14S5 Nb5Si3

Computed at

2022-04-19 02:05:57.793514

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: agm003753418).

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 agm003753418
data_agm003753418
_cell_length_a     5.82773
_cell_length_b     6.30700
_cell_length_c     6.84453
_cell_angle_alpha  113.16744
_cell_angle_beta   110.66311
_cell_angle_gamma  99.09756
_cell_volume       203.10649
_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
  Nb1 Nb 0.30773 0.94794 0.62821 1.00000
  Nb2 Nb 0.97762 0.74959 0.12955 1.00000
  Nb3 Nb 0.17952 0.31973 0.37179 1.00000
  Nb4 Nb 0.34807 0.62005 0.87045 1.00000
  Nb5 Nb 0.69227 0.05206 0.37179 1.00000
  Nb6 Nb 0.82048 0.68027 0.62821 1.00000
  Nb7 Nb 0.02238 0.25041 0.87045 1.00000
  Nb8 Nb 0.65193 0.37995 0.12955 1.00000
  Si1 Si 0.39251 0.64251 0.28502 1.00000
  Si2 Si 0.60749 0.35749 0.71498 1.00000
  S1 S 0.74182 0.99182 0.98363 1.00000
  S2 S 0.25818 0.00818 0.01637 1.00000
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