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Nb2BS6

Alexandria ALEX

Alex-ID: agm003503733 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Nb2BS6
Alex-ID
agm003503733
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
330.73
ų
Cell a
5.6664
Å
Cell b
5.6664
Å
Cell c
10.3007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2BS6
Nb
4.00 · 22.2%
B
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4376
eV/atom
Formation energy
-0.8229
eV/atom
Corrected total energy
-117.9752
eV
Raw total energy
-110.0137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
9.0814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

BS2 NbS2

Computed at

2022-02-23 12:02:19.395032

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: agm003503733).

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 agm003503733
data_agm003503733
_cell_length_a     5.66637
_cell_length_b     5.66637
_cell_length_c     10.30071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.73269
_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 0.34854 1.00000
  Nb2 Nb 0.50000 0.50000 0.84854 1.00000
  Nb3 Nb 0.50000 0.50000 0.15146 1.00000
  Nb4 Nb 0.00000 0.00000 0.65146 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31771 0.31771 0.34472 1.00000
  S2 S 0.68229 0.68229 0.34472 1.00000
  S3 S 0.18229 0.81771 0.84472 1.00000
  S4 S 0.81771 0.18229 0.84472 1.00000
  S5 S 0.18229 0.81771 0.15528 1.00000
  S6 S 0.81771 0.18229 0.15528 1.00000
  S7 S 0.31771 0.31771 0.65528 1.00000
  S8 S 0.68229 0.68229 0.65528 1.00000
  S9 S 0.27553 0.27553 0.00000 1.00000
  S10 S 0.72447 0.72447 0.00000 1.00000
  S11 S 0.22447 0.77553 0.50000 1.00000
  S12 S 0.77553 0.22447 0.50000 1.00000
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