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Sc(NbS2)2

Alexandria ALEX

Alex-ID: agm014777433 · Space group: C2/m (#12)

Basic Information

Formula
Sc(NbS2)2
Alex-ID
agm014777433
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.06
ų
Cell a
7.0110
Å
Cell b
7.0110
Å
Cell c
6.0980
Å
α angle
66.79
°
β angle
113.21
°
γ angle
151.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(NbS2)2
Sc
1.00 · 14.3%
Nb
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.7552
eV/atom
Corrected total energy
-55.2670
eV
Raw total energy
-52.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Sc3S4 Nb3S4

Computed at

2025-04-19 08:03:23

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: agm014777433).

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 agm014777433
data_agm014777433
_cell_length_a     7.01104
_cell_length_b     7.01104
_cell_length_c     6.09803
_cell_angle_alpha  66.79022
_cell_angle_beta   113.20978
_cell_angle_gamma  151.40532
_cell_volume       131.06172
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.74190 0.25810 0.18214 1.00000
  Nb2 Nb 0.25810 0.74190 0.81786 1.00000
  S1 S 0.89043 0.10957 0.04447 1.00000
  S2 S 0.10957 0.89043 0.95553 1.00000
  S3 S 0.64113 0.35887 0.48707 1.00000
  S4 S 0.35887 0.64113 0.51293 1.00000
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