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Nb(SCl)2

Alexandria ALEX

Alex-ID: agm005255259 · Space group: C2/m (#12)

Basic Information

Formula
Nb(SCl)2
Alex-ID
agm005255259
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.18
ų
Cell a
6.4499
Å
Cell b
6.4499
Å
Cell c
7.6597
Å
α angle
80.21
°
β angle
80.21
°
γ angle
120.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(SCl)2
Nb
2.00 · 20.0%
S
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.5215
eV/atom
Corrected total energy
-56.8793
eV
Raw total energy
-54.2255
eV

Electronic Structure

Indirect band gap
1.5557
eV
Direct band gap
1.5557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_111_spg12

Decomposition

Nb(SCl)2

Computed at

2022-12-12 09:51:57.287118

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: agm005255259).

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 agm005255259
data_agm005255259
_cell_length_a     6.44990
_cell_length_b     6.44990
_cell_length_c     7.65972
_cell_angle_alpha  80.21160
_cell_angle_beta   80.21160
_cell_angle_gamma  120.73947
_cell_volume       257.18027
_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 0.12967 0.87033 0.00000 1.00000
  Nb2 Nb 0.87033 0.12967 0.00000 1.00000
  S1 S 0.85752 0.85752 0.28343 1.00000
  S2 S 0.14248 0.14248 0.71657 1.00000
  S3 S 0.33711 0.33711 0.87575 1.00000
  S4 S 0.66289 0.66289 0.12425 1.00000
  Cl1 Cl 0.43149 0.01710 0.20143 1.00000
  Cl2 Cl 0.98290 0.56851 0.79857 1.00000
  Cl3 Cl 0.56851 0.98290 0.79857 1.00000
  Cl4 Cl 0.01710 0.43149 0.20143 1.00000
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