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NbS3

Alexandria ALEX

Alex-ID: agm005244013 · Space group: P-1 (#2)

Basic Information

Formula
NbS3
Alex-ID
agm005244013
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.93
ų
Cell a
5.0320
Å
Cell b
6.8043
Å
Cell c
10.0528
Å
α angle
90.13
°
β angle
83.41
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbS3
Nb
4.00 · 25.0%
S
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.2666
eV/atom
Corrected total energy
-110.0736
eV
Raw total energy
-102.1121
eV

Electronic Structure

Indirect band gap
0.4144
eV
Direct band gap
0.7292
eV
DOS at Fermi level
0.4238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1490_spg2

Decomposition

NbS3

Computed at

2022-12-12 11:26:08.496481

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: agm005244013).

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 agm005244013
data_agm005244013
_cell_length_a     5.03200
_cell_length_b     6.80432
_cell_length_c     10.05280
_cell_angle_alpha  90.13372
_cell_angle_beta   83.41115
_cell_angle_gamma  89.99334
_cell_volume       341.92713
_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 0.71913 0.85132 0.63467 1.00000
  Nb2 Nb 0.71716 0.40231 0.64269 1.00000
  Nb3 Nb 0.28087 0.14868 0.36533 1.00000
  Nb4 Nb 0.28284 0.59769 0.35731 1.00000
  S1 S 0.52329 0.36747 0.18720 1.00000
  S2 S 0.75906 0.13367 0.46021 1.00000
  S3 S 0.76325 0.61452 0.44240 1.00000
  S4 S 0.23675 0.38548 0.55760 1.00000
  S5 S 0.87800 0.63237 0.81353 1.00000
  S6 S 0.24094 0.86633 0.53979 1.00000
  S7 S 0.51614 0.87618 0.21188 1.00000
  S8 S 0.48386 0.12382 0.78812 1.00000
  S9 S 0.47671 0.63253 0.81280 1.00000
  S10 S 0.12200 0.36763 0.18647 1.00000
  S11 S 0.11516 0.87615 0.21229 1.00000
  S12 S 0.88484 0.12385 0.78771 1.00000
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