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Nb3(Se2S)2

Alexandria ALEX

Alex-ID: agm005653026 · Space group: P-6m2 (#187)

Basic Information

Formula
Nb3(Se2S)2
Alex-ID
agm005653026
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
264.32
ų
Cell a
3.4390
Å
Cell b
3.4390
Å
Cell c
25.8075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(Se2S)2
Nb
3.00 · 33.3%
Se
4.00 · 44.4%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.0502
eV/atom
Corrected total energy
-61.8786
eV
Raw total energy
-60.5517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6364
Total magnetisation
0.4645
μB

Additional Information

Prototype ID

A2B3C4_148_spg187

Decomposition

NbSe3 Nb27S50 NbSe2

Computed at

2023-06-29 00:52:50.919297

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: agm005653026).

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 agm005653026
data_agm005653026
_cell_length_a     3.43895
_cell_length_b     3.43895
_cell_length_c     25.80751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.31932
_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 0.00000 0.00000 0.26237 1.00000
  Nb2 Nb 0.00000 0.00000 0.73763 1.00000
  Nb3 Nb 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.66667 0.33333 0.32842 1.00000
  Se2 Se 0.66667 0.33333 0.80334 1.00000
  Se3 Se 0.66667 0.33333 0.19666 1.00000
  Se4 Se 0.66667 0.33333 0.67158 1.00000
  S1 S 0.00000 1.00000 0.94032 1.00000
  S2 S 1.00000 0.00000 0.05968 1.00000
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